Compound detail

SMILES: COc1ccc(C[N@@H+]2C[C@@](C)(c3cn(CCc4ccc(O)c(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C30H35N4O4+ | MW: 515.6340000000004

LogP: 3.8902600000000027 | TPSA: 94.07000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: LXLMRGIORHCDRK-PMERELPUSA-O

Recognized patterns

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

Bio motif

Catechol 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	-0.681096	-
DOCK_BASE_INTER_RANK	-0.762569	-
DOCK_BASE_INTER_RANK	-0.605348	-
DOCK_BASE_INTER_RANK	-0.484602	-
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	14.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	7.051437	-
DOCK_FINAL_RANK	6.400173	-
DOCK_FINAL_RANK	5.105019	-
DOCK_FINAL_RANK	4.655005	-
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:ALA212	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	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:LYS220	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	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:PRO26	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:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ARG97	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS57	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL87	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	0.614676	-
DOCK_MAX_CLASH_OVERLAP	0.612992	-
DOCK_MAX_CLASH_OVERLAP	0.613012	-
DOCK_MAX_CLASH_OVERLAP	0.613048	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_PRE_RANK	5.338699	-
DOCK_PRE_RANK	5.197574	-
DOCK_PRE_RANK	4.158545	-
DOCK_PRE_RANK	3.790075	-
DOCK_PRIMARY_POSE_ID	1991	-
DOCK_PRIMARY_POSE_ID	11107	-
DOCK_PRIMARY_POSE_ID	16211	-
DOCK_PRIMARY_POSE_ID	43311	-
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_T09	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR34;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA212;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ARG97;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:GLU18;A:GLY112;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110	-
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	-25.149500	-
DOCK_SCORE	-25.878000	-
DOCK_SCORE	-19.896900	-
DOCK_SCORE	-15.585600	-
DOCK_SCORE_INTER	-25.881700	-
DOCK_SCORE_INTER	-28.977600	-
DOCK_SCORE_INTER	-23.003200	-
DOCK_SCORE_INTER	-18.414900	-
DOCK_SCORE_INTER_KCAL	-6.181741	-
DOCK_SCORE_INTER_KCAL	-6.921184	-
DOCK_SCORE_INTER_KCAL	-5.494222	-
DOCK_SCORE_INTER_KCAL	-4.398325	-
DOCK_SCORE_INTER_NORM	-0.681096	-
DOCK_SCORE_INTER_NORM	-0.762569	-
DOCK_SCORE_INTER_NORM	-0.605348	-
DOCK_SCORE_INTER_NORM	-0.484602	-
DOCK_SCORE_INTRA	0.732157	-
DOCK_SCORE_INTRA	3.099640	-
DOCK_SCORE_INTRA	3.106310	-
DOCK_SCORE_INTRA	2.829230	-
DOCK_SCORE_INTRA_KCAL	0.174873	-
DOCK_SCORE_INTRA_KCAL	0.740337	-
DOCK_SCORE_INTRA_KCAL	0.741930	-
DOCK_SCORE_INTRA_KCAL	0.675750	-
DOCK_SCORE_INTRA_NORM	0.019267	-
DOCK_SCORE_INTRA_NORM	0.081569	-
DOCK_SCORE_INTRA_NORM	0.081745	-
DOCK_SCORE_INTRA_NORM	0.074454	-
DOCK_SCORE_KCAL	-6.006857	-
DOCK_SCORE_KCAL	-6.180857	-
DOCK_SCORE_KCAL	-4.752295	-
DOCK_SCORE_KCAL	-3.722558	-
DOCK_SCORE_NORM	-0.661829	-
DOCK_SCORE_NORM	-0.680999	-
DOCK_SCORE_NORM	-0.523603	-
DOCK_SCORE_NORM	-0.410148	-
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_T09_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_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	TC488	-
DOCK_SOURCE_NAME	TC488	-
DOCK_SOURCE_NAME	TC488	-
DOCK_SOURCE_NAME	TC488	-
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	40.545634	-
DOCK_STRAIN_DELTA	32.043313	-
DOCK_STRAIN_DELTA	27.774572	-
DOCK_STRAIN_DELTA	26.415510	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T07	-
DOCK_TARGET	T09	-
DOCK_TARGET	T18	-
EXACT_MASS	515.26528202009	Da
FORMULA	C30H35N4O4+	-
HBA	6	-
HBD	3	-
LOGP	3.8902600000000027	-
MOL_WEIGHT	515.6340000000004	g/mol
QED_SCORE	0.32352444495521604	-
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
T18	T18	dockmulti_91311c650f2e_T18	6 native pose available	4.655005214225548	-15.5856	9	0.69	-	Best pose
T09	T09	dockmulti_91311c650f2e_T09	6 native pose available	5.105019058142142	-19.8969	16	0.76	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	6 native pose available	6.400172688267178	-25.878	12	0.63	-	Best pose
T02	T02	dockmulti_91311c650f2e_T02	4 native pose available	7.051437491616422	-25.1495	14	0.67	-	Best pose

T18 — T18 6 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
1224	4.655005214225548	-0.484602	-15.5856	2	11	9	0.69	-	-	-	-	no	geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 26.4	Open pose
1221	6.370386724896184	-0.41635	-15.1312	5	14	8	0.62	-	-	-	-	no	geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 25.6	Open pose
1222	6.531760830123513	-0.573627	-18.5949	2	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 29.6	Open pose
1223	8.630879763671473	-0.499288	-19.2264	3	14	8	0.62	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 32.1	Open pose
1225	10.660258035923938	-0.601518	-17.8603	5	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 53.3	Open pose
1226	58.23524297792672	-0.569285	-21.0713	4	16	10	0.77	-	-	-	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes	Open pose

T09 — T09 6 poses · report dockmulti_91311c650f2e_T09

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
1014	5.105019058142142	-0.605348	-19.8969	6	18	16	0.76	0.57	0.67	0.67	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 27.8	Open pose
1011	7.659122942096789	-0.624349	-21.4721	3	21	12	0.57	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 36.7	Open pose
1016	7.715255248601405	-0.599842	-24.1332	5	15	11	0.52	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.1	Open pose
1012	9.126618597058714	-0.669323	-26.5351	2	19	17	0.81	0.29	0.17	0.17	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 32.7	Open pose
1015	10.554637340146453	-0.765696	-21.0966	8	15	12	0.57	0.29	0.17	0.17	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 43.2	Open pose
1013	59.332862727416845	-0.566977	-18.5546	6	15	9	0.43	0.14	0.33	0.33	-	yes	excluded; geometry warning; 16 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
669	6.400172688267178	-0.762569	-25.878	8	15	12	0.63	0.50	0.40	0.40	-	no	geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 32.0	Open pose
667	8.536720782848368	-0.821892	-27.8573	6	15	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 37.0	Open pose
670	9.52214347548418	-0.829467	-25.5867	7	17	13	0.68	0.33	0.40	0.40	-	yes	excluded; geometry warning; 16 clashes; 3 protein clashes; moderate strain Δ 19.9	Open pose
671	10.207353193760811	-0.787479	-27.9037	0	21	16	0.84	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 47.4	Open pose
666	13.90791226219642	-0.782514	-24.566	7	16	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 16 clashes; 5 protein clashes; high strain Δ 37.1	Open pose
668	63.28941991823524	-0.744512	-20.497	7	16	13	0.68	0.33	0.40	0.40	-	yes	excluded; geometry warning; 17 clashes; 5 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
1991	7.051437491616422	-0.681096	-25.1495	5	18	14	0.67	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 40.5	Open pose
1993	7.119321826583064	-0.687894	-19.7625	3	18	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.2	Open pose
1992	8.065732105702462	-0.571842	-23.1664	5	19	15	0.71	0.40	0.40	0.40	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.8	Open pose
1994	57.51677514441389	-0.583446	-23.7228	3	17	15	0.71	0.00	0.00	0.00	-	yes	excluded; geometry warning; 17 clashes; 2 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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⚗ AI Structural Analysis

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Edit compound

TC488

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