Compound detail

SMILES: COc1ccc(C[N@@H+]2C[C@](C)(c3cn(CCc4cc(O)cc(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C30H35N4O4+ | MW: 515.6340000000004

LogP: 3.890260000000003 | TPSA: 94.07000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: YGGOUNMPGBOBOU-SSEXGKCCSA-O

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Phenol ×2 Aryl ether ×2 Ether ×2

Ring system

Benzene ×3 Benzomorpholine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.688351	-
DOCK_BASE_INTER_RANK	-0.602005	-
DOCK_BASE_INTER_RANK	-0.393150	-
DOCK_BASE_INTER_RANK	-0.620013	-
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	13.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	5.272709	-
DOCK_FINAL_RANK	8.251839	-
DOCK_FINAL_RANK	6.533067	-
DOCK_FINAL_RANK	6.645777	-
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:ARG137	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:CYS469	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY459	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS410	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	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	0.612290	-
DOCK_MAX_CLASH_OVERLAP	0.622244	-
DOCK_MAX_CLASH_OVERLAP	0.614983	-
DOCK_MAX_CLASH_OVERLAP	0.614964	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	6	-
DOCK_PRE_RANK	4.065298	-
DOCK_PRE_RANK	6.776138	-
DOCK_PRE_RANK	5.174429	-
DOCK_PRE_RANK	5.178912	-
DOCK_PRIMARY_POSE_ID	1999	-
DOCK_PRIMARY_POSE_ID	43317	-
DOCK_PRIMARY_POSE_ID	48441	-
DOCK_PRIMARY_POSE_ID	50988	-
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_T18	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASP22;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:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:CYS469;A:GLU466;A:GLU467;A:GLY459;A:LEU399;A:LYS410;A:PHE396;A:SER395;A:SER464;A:SER470;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCORE	-26.973800	-
DOCK_SCORE	-20.517700	-
DOCK_SCORE	-12.803400	-
DOCK_SCORE	-22.921300	-
DOCK_SCORE_INTER	-26.157300	-
DOCK_SCORE_INTER	-22.876200	-
DOCK_SCORE_INTER	-14.939700	-
DOCK_SCORE_INTER	-23.560500	-
DOCK_SCORE_INTER_KCAL	-6.247566	-
DOCK_SCORE_INTER_KCAL	-5.463889	-
DOCK_SCORE_INTER_KCAL	-3.568288	-
DOCK_SCORE_INTER_KCAL	-5.627331	-
DOCK_SCORE_INTER_NORM	-0.688351	-
DOCK_SCORE_INTER_NORM	-0.602005	-
DOCK_SCORE_INTER_NORM	-0.393150	-
DOCK_SCORE_INTER_NORM	-0.620013	-
DOCK_SCORE_INTRA	-0.816497	-
DOCK_SCORE_INTRA	2.358500	-
DOCK_SCORE_INTRA	2.136280	-
DOCK_SCORE_INTRA	0.639178	-
DOCK_SCORE_INTRA_KCAL	-0.195017	-
DOCK_SCORE_INTRA_KCAL	0.563318	-
DOCK_SCORE_INTRA_KCAL	0.510242	-
DOCK_SCORE_INTRA_KCAL	0.152665	-
DOCK_SCORE_INTRA_NORM	-0.021487	-
DOCK_SCORE_INTRA_NORM	0.062066	-
DOCK_SCORE_INTRA_NORM	0.056218	-
DOCK_SCORE_INTRA_NORM	0.016820	-
DOCK_SCORE_KCAL	-6.442584	-
DOCK_SCORE_KCAL	-4.900571	-
DOCK_SCORE_KCAL	-3.058041	-
DOCK_SCORE_KCAL	-5.474661	-
DOCK_SCORE_NORM	-0.709838	-
DOCK_SCORE_NORM	-0.539939	-
DOCK_SCORE_NORM	-0.336932	-
DOCK_SCORE_NORM	-0.603193	-
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_T18_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C30H35N4O4+	-
DOCK_SOURCE_FORMULA	C30H35N4O4+	-
DOCK_SOURCE_FORMULA	C30H35N4O4+	-
DOCK_SOURCE_FORMULA	C30H35N4O4+	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	38.000000	-
DOCK_SOURCE_HEAVY_ATOMS	38.000000	-
DOCK_SOURCE_HEAVY_ATOMS	38.000000	-
DOCK_SOURCE_HEAVY_ATOMS	38.000000	-
DOCK_SOURCE_LOGP	3.890260	-
DOCK_SOURCE_LOGP	3.890260	-
DOCK_SOURCE_LOGP	3.890260	-
DOCK_SOURCE_LOGP	3.890260	-
DOCK_SOURCE_MW	515.634000	-
DOCK_SOURCE_MW	515.634000	-
DOCK_SOURCE_MW	515.634000	-
DOCK_SOURCE_MW	515.634000	-
DOCK_SOURCE_NAME	TC489	-
DOCK_SOURCE_NAME	TC489	-
DOCK_SOURCE_NAME	TC489	-
DOCK_SOURCE_NAME	TC489	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	94.070000	-
DOCK_SOURCE_TPSA	94.070000	-
DOCK_SOURCE_TPSA	94.070000	-
DOCK_SOURCE_TPSA	94.070000	-
DOCK_STRAIN_DELTA	32.123509	-
DOCK_STRAIN_DELTA	36.595022	-
DOCK_STRAIN_DELTA	34.643972	-
DOCK_STRAIN_DELTA	36.447762	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	515.26528202009	Da
FORMULA	C30H35N4O4+	-
HBA	6	-
HBD	3	-
LOGP	3.890260000000003	-
MOL_WEIGHT	515.6340000000004	g/mol
QED_SCORE	0.3458451674425681	-
ROTATABLE_BONDS	7	-
TPSA	94.07000000000001	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
T02	T02	dockmulti_91311c650f2e_T02	6 native pose available	5.272708742707004	-26.9738	16	0.76	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	4 native pose available	6.533066867450893	-12.8034	6	0.75	-	Best pose
T21	T21	dockmulti_91311c650f2e_T21	6 native pose available	6.645777426446846	-22.9213	14	1.00	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	4 native pose available	8.251839186234587	-20.5177	10	0.77	-	Best pose

T02 — T02 6 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
1999	5.272708742707004	-0.688351	-26.9738	1	19	16	0.76	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 32.1	Open pose
1998	7.240843304044559	-0.670693	-20.9695	6	23	19	0.90	0.60	0.60	0.60	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 32.0	Open pose
1995	8.066526640664282	-0.706716	-23.0589	7	21	16	0.76	0.60	0.60	0.60	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 27.3	Open pose
1996	8.171509757207689	-0.553007	-22.0349	2	17	16	0.76	0.20	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.1	Open pose
2000	8.277903328285353	-0.572823	-22.6152	4	18	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 23.3	Open pose
1997	61.51915005467398	-0.705028	-25.4746	4	22	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose

T20 — T20 4 poses · report dockmulti_91311c650f2e_T20

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
1476	6.533066867450893	-0.39315	-12.8034	3	13	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 34.6	Open pose
1475	7.963916878157511	-0.431647	-16.7481	4	11	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 27.2	Open pose
1474	9.063358701677405	-0.477076	-15.3346	6	8	7	0.88	0.50	1.00	1.00	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 26.8	Open pose
1473	58.1942443400908	-0.479533	-17.9589	6	11	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash	Open pose

T21 — T21 6 poses · report dockmulti_91311c650f2e_T21

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
1132	6.645777426446846	-0.620013	-22.9213	7	16	14	1.00	0.33	0.44	0.62	-	no	geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 36.4	Open pose
1130	8.127098080349779	-0.610645	-25.2427	8	20	14	1.00	0.33	0.44	0.62	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.6	Open pose
1129	10.128587189751437	-0.72436	-29.9817	13	12	11	0.79	0.58	0.67	0.62	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 40.5	Open pose
1128	10.1491345853552	-0.618335	-20.9636	10	17	14	1.00	0.50	0.67	0.75	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 35.9	Open pose
1127	11.07141744366152	-0.651016	-22.819	11	20	13	0.93	0.25	0.22	0.25	-	yes	excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 38.4	Open pose
1131	59.45831748221258	-0.724881	-29.5472	15	16	13	0.93	0.58	0.67	0.62	-	yes	excluded; geometry warning; 16 clashes; 3 protein clashes	Open 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
1230	8.251839186234587	-0.602005	-20.5177	6	15	10	0.77	-	-	-	-	no	geometry warning; 17 clashes; 13 protein contact clashes; high strain Δ 36.6	Open pose
1227	8.56226667329796	-0.60102	-23.248	8	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 29.9	Open pose
1229	11.944968688966789	-0.525331	-24.8187	4	14	10	0.77	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 45.2	Open pose
1228	60.55726236080507	-0.469077	-12.4662	4	17	8	0.62	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 3 protein clashes	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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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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TC489

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