Compound detail

SMILES: COc1ccc(C[N@H+]2C[C@](C)(COCc3cn(CCc4ccc(O)c(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C32H39N4O5+ | MW: 559.6870000000004

LogP: 3.950360000000003 | TPSA: 103.30000000000001

HBA/HBD: 7/3 | RotB: 10

InChIKey: MBXJYXVYYKDSFG-JGCGQSQUSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Catechol H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Phenol ×2 Aryl ether ×2 Ether ×3

Ring system

Benzene ×3 Benzomorpholine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.596057	-
DOCK_BASE_INTER_RANK	-0.545870	-
DOCK_BASE_INTER_RANK	-0.593522	-
DOCK_BASE_INTER_RANK	-0.325149	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	7.845023	-
DOCK_FINAL_RANK	6.848419	-
DOCK_FINAL_RANK	9.007211	-
DOCK_FINAL_RANK	6.740079	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA170	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET78	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO99	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.615591	-
DOCK_MAX_CLASH_OVERLAP	0.617175	-
DOCK_MAX_CLASH_OVERLAP	0.617247	-
DOCK_MAX_CLASH_OVERLAP	0.617243	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	4	-
DOCK_PRE_RANK	6.151191	-
DOCK_PRE_RANK	5.129453	-
DOCK_PRE_RANK	6.959768	-
DOCK_PRE_RANK	4.139092	-
DOCK_PRIMARY_POSE_ID	1981	-
DOCK_PRIMARY_POSE_ID	11097	-
DOCK_PRIMARY_POSE_ID	18531	-
DOCK_PRIMARY_POSE_ID	43303	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T10	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA170;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCORE	-24.177300	-
DOCK_SCORE	-23.877000	-
DOCK_SCORE	-18.824100	-
DOCK_SCORE	-15.386100	-
DOCK_SCORE_INTER	-24.438400	-
DOCK_SCORE_INTER	-22.380700	-
DOCK_SCORE_INTER	-24.334400	-
DOCK_SCORE_INTER	-13.331100	-
DOCK_SCORE_INTER_KCAL	-5.837014	-
DOCK_SCORE_INTER_KCAL	-5.345541	-
DOCK_SCORE_INTER_KCAL	-5.812174	-
DOCK_SCORE_INTER_KCAL	-3.184080	-
DOCK_SCORE_INTER_NORM	-0.596057	-
DOCK_SCORE_INTER_NORM	-0.545870	-
DOCK_SCORE_INTER_NORM	-0.593522	-
DOCK_SCORE_INTER_NORM	-0.325149	-
DOCK_SCORE_INTRA	0.261053	-
DOCK_SCORE_INTRA	-1.496380	-
DOCK_SCORE_INTRA	5.510270	-
DOCK_SCORE_INTRA	-2.054980	-
DOCK_SCORE_INTRA_KCAL	0.062351	-
DOCK_SCORE_INTRA_KCAL	-0.357404	-
DOCK_SCORE_INTRA_KCAL	1.316106	-
DOCK_SCORE_INTRA_KCAL	-0.490824	-
DOCK_SCORE_INTRA_NORM	0.006367	-
DOCK_SCORE_INTRA_NORM	-0.036497	-
DOCK_SCORE_INTRA_NORM	0.134397	-
DOCK_SCORE_INTRA_NORM	-0.050121	-
DOCK_SCORE_KCAL	-5.774651	-
DOCK_SCORE_KCAL	-5.702926	-
DOCK_SCORE_KCAL	-4.496061	-
DOCK_SCORE_KCAL	-3.674908	-
DOCK_SCORE_NORM	-0.589690	-
DOCK_SCORE_NORM	-0.582367	-
DOCK_SCORE_NORM	-0.459125	-
DOCK_SCORE_NORM	-0.375270	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T10_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_STRAIN_DELTA	40.230535	-
DOCK_STRAIN_DELTA	40.649436	-
DOCK_STRAIN_DELTA	46.124064	-
DOCK_STRAIN_DELTA	55.349783	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T07	-
DOCK_TARGET	T10	-
DOCK_TARGET	T18	-
EXACT_MASS	559.2914967680899	Da
FORMULA	C32H39N4O5+	-
HBA	7	-
HBD	3	-
LOGP	3.950360000000003	-
MOL_WEIGHT	559.6870000000004	g/mol
QED_SCORE	0.25295649771400636	-
ROTATABLE_BONDS	10	-
TPSA	103.30000000000001	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T18	T18	dockmulti_91311c650f2e_T18	4 native pose available	6.740078592823252	-15.3861	11	0.85	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	6 native pose available	6.848418995845831	-23.877	16	0.84	-	Best pose
T02	T02	dockmulti_91311c650f2e_T02	4 native pose available	7.845023095666477	-24.1773	17	0.81	-	Best pose
T10	T10	dockmulti_91311c650f2e_T10	6 native pose available	9.007211441369193	-18.8241	16	0.94	-	Best pose

T18 — T18 4 poses · report dockmulti_91311c650f2e_T18

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1216	6.740078592823252	-0.325149	-15.3861	5	16	11	0.85	-	-	-	-	no	geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 55.3	Open pose
1214	8.353105962035386	-0.352087	-11.2766	3	11	7	0.54	-	-	-	-	no	geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 57.5	Open pose
1215	7.833416664295393	-0.560892	-25.23	3	16	10	0.77	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 38.3	Open pose
1213	57.756968558170655	-0.446925	-17.3103	3	19	13	1.00	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes	Open pose

T07 — T07 6 poses · report dockmulti_91311c650f2e_T07

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
659	6.848418995845831	-0.54587	-23.877	4	20	16	0.84	0.33	0.40	0.40	-	no	geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 40.6	Open pose
657	8.075010895861169	-0.738794	-19.4295	4	18	15	0.79	0.33	0.40	0.40	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 56.5	Open pose
656	8.728379444359497	-0.654342	-22.5585	7	15	12	0.63	0.33	0.40	0.40	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 47.8	Open pose
655	11.433017028869171	-0.718765	-22.867	8	14	12	0.63	0.50	0.40	0.40	-	yes	excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 28.5	Open pose
654	11.834791345463259	-0.701664	-21.7294	9	15	11	0.58	0.50	0.40	0.40	-	yes	excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 44.2	Open pose
658	57.70738440415127	-0.624437	-23.3459	5	16	13	0.68	0.33	0.40	0.40	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes	Open pose

T02 — T02 4 poses · report dockmulti_91311c650f2e_T02

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1981	7.845023095666477	-0.596057	-24.1773	6	21	17	0.81	0.20	0.20	0.20	-	no	geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 40.2	Open pose
1980	8.62717503630049	-0.542338	-10.0763	5	20	16	0.76	0.20	0.20	0.20	-	no	geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 57.6	Open pose
1982	12.854686527239082	-0.516573	-18.0504	2	20	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 52.7	Open pose
1979	61.56503445513917	-0.591115	-19.0257	6	14	7	0.33	0.20	0.20	0.20	-	yes	excluded; geometry warning; 17 clashes; 4 protein clashes	Open pose

T10 — T10 6 poses · report dockmulti_91311c650f2e_T10

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
725	9.007211441369193	-0.593522	-18.8241	12	18	16	0.94	0.38	0.45	0.64	-	no	geometry warning; 16 clashes; 14 protein contact clashes; high strain Δ 46.1	Open pose
721	11.45130099675172	-0.572249	-14.229	11	19	17	1.00	0.38	0.45	0.55	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 45.1	Open pose
724	12.698945712085667	-0.503827	-15.3486	12	20	16	0.94	0.31	0.36	0.73	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 52.6	Open pose
720	14.67261542569625	-0.606699	-19.1125	14	19	16	0.94	0.46	0.45	0.64	-	yes	excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 48.3	Open pose
723	15.52370107514838	-0.592153	-11.84	11	17	17	1.00	0.54	0.55	0.64	-	yes	excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 60.7	Open pose
722	62.71962787254789	-0.663494	-18.6148	16	19	17	1.00	0.54	0.45	0.64	-	yes	excluded; geometry warning; 17 clashes; 4 protein clashes	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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⚗ AI Structural Analysis

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Edit compound

TC483

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis