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ZINC Item

Suppliers, Protomers, & Similar Substances

11812805

Analogs

12149329
12149330

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3-methoxy-phenol 2-[[(2R)-2,7-dimethyl-3,5-dihydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	0.26	-30.18	2	4	1	43	314.405	3	↓ MOL2 SDF SMILES Flexibase

11812806

Analogs

12149329
12149330

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3-methoxy-phenol 2-[[(2S)-2,7-dimethyl-3,5-dihydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	0.06	-30.43	2	4	1	43	314.405	3	↓ MOL2 SDF SMILES Flexibase

11813901

Analogs

11813903
11967207
11967224

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-6-[[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-methoxy-6-[[(2R)-2-methyl-3,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	0.22	-37.72	2	4	1	43	300.378	3	↓ MOL2 SDF SMILES Flexibase

11813903

Analogs

11967207
11967224
11813901

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-6-[[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-methoxy-6-[[(2S)-2-methyl-3,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	0.05	-36.37	2	4	1	43	300.378	3	↓ MOL2 SDF SMILES Flexibase

11814598

Analogs

11814600

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan- (1R)-1-[4-[[3-(2-hydroxyethoxy)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	-3.02	-42.14	3	5	1	63	372.485	7	↓ MOL2 SDF SMILES Flexibase

11814600

Analogs

11814598

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan- (1S)-1-[4-[[3-(2-hydroxyethoxy)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	-2.95	-41.35	3	5	1	63	372.485	7	↓ MOL2 SDF SMILES Flexibase

11814801

Analogs

11814803

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide N-[4-[[(2R)-2-ethyl-7-methoxy-3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	0.55	-43.97	2	5	1	52	355.458	5	↓ MOL2 SDF SMILES Flexibase

11814803

Analogs

11814801

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide N-[4-[[(2S)-2-ethyl-7-methoxy-3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	0.52	-44.49	2	5	1	52	355.458	5	↓ MOL2 SDF SMILES Flexibase

11815978

Analogs

11815980
12034708
12034711
12038465
12038469

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dimethoxy-4-[[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2,6-dimethoxy-4-[[(2R)-2-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	0.27	-46.31	2	5	1	52	330.404	4	↓ MOL2 SDF SMILES Flexibase

11815980

Analogs

12034708
12034711
12038465
12038469
11815978

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dimethoxy-4-[[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2,6-dimethoxy-4-[[(2S)-2-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	0.24	-46.2	2	5	1	52	330.404	4	↓ MOL2 SDF SMILES Flexibase

11839825

Analogs

11839827

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-ethyl-4-[(4-fluoro-3-methoxy-phenyl)methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (2R)-2-ethyl-4-[(4-fluoro-3-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	2.41	-47.82	1	4	1	32	346.422	5	↓ MOL2 SDF SMILES Flexibase

11839827

Analogs

11839825

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-ethyl-4-[(4-fluoro-3-methoxy-phenyl)methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (2S)-2-ethyl-4-[(4-fluoro-3-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	2.5	-48.25	1	4	1	32	346.422	5	↓ MOL2 SDF SMILES Flexibase

11840031

Analogs

11840032

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(2-allyloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan-1-ol (1R)-1-[4-[(2-allyloxyphenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	0.49	-33.6	2	4	1	43	368.497	7	↓ MOL2 SDF SMILES Flexibase

11840032

Analogs

11840031

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(2-allyloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan-1-ol (1S)-1-[4-[(2-allyloxyphenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	0.52	-34.08	2	4	1	43	368.497	7	↓ MOL2 SDF SMILES Flexibase

11840152

Analogs

11840153
12163597
12163602
12164348
12164354

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-[[(2R)-2,7-dimethyl-3,5-dihydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	-0.05	-36.73	2	3	1	34	284.379	2	↓ MOL2 SDF SMILES Flexibase

11840153

Analogs

12163597
12163602
12164348
12164354
14879204

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-[[(2S)-2,7-dimethyl-3,5-dihydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	0.05	-34.48	2	3	1	34	284.379	2	↓ MOL2 SDF SMILES Flexibase

11976098

Analogs

11976102

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan- (1R)-1-[4-[[4-(2-hydroxyethoxy)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	-3	-44.79	3	5	1	63	372.485	7	↓ MOL2 SDF SMILES Flexibase

11976102

Analogs

11976098

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan- (1S)-1-[4-[[4-(2-hydroxyethoxy)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	-2.97	-44.4	3	5	1	63	372.485	7	↓ MOL2 SDF SMILES Flexibase

11997508

Analogs

11997511
12210525
14887518
55052738
55052741

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-dimethylamino-2-[4-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propa (2S)-1-dimethylamino-2-[4-[(2,4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	1.76	-85.14	3	4	2	38	384.564	5	↓ MOL2 SDF SMILES Flexibase

11997511

Analogs

12210525
14887518
55052738
55052741
55118863

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-dimethylamino-2-[4-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propa (2R)-1-dimethylamino-2-[4-[(2,4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	1.81	-86.64	3	4	2	38	384.564	5	↓ MOL2 SDF SMILES Flexibase

11999669

Analogs

11999671

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (2R)-4-[(2-chloro-4,5-dimethoxy-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	1.82	-37.34	1	4	1	32	348.85	4	↓ MOL2 SDF SMILES Flexibase

11999671

Analogs

11999669

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (2S)-4-[(2-chloro-4,5-dimethoxy-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	1.9	-38.3	1	4	1	32	348.85	4	↓ MOL2 SDF SMILES Flexibase

12005277

Analogs

12005280

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-ethoxy-4-[[(2R)-2-ethyl-7-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	0.14	-45.22	2	5	1	52	358.458	6	↓ MOL2 SDF SMILES Flexibase

12005280

Analogs

12005277

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-4-[[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-ethoxy-4-[[(2S)-2-ethyl-7-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	0.14	-45.32	2	5	1	52	358.458	6	↓ MOL2 SDF SMILES Flexibase

12031154

Analogs

12031157
55133100
55133103
55211811
55211812

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-dimethylamino-2-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]prop (2R)-1-dimethylamino-2-[4-[(2,3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	2.07	-93.37	3	7	2	66	432.561	8	↓ MOL2 SDF SMILES Flexibase

12031157

Analogs

55133100
55133103
55211811
55211812
12031154

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-dimethylamino-2-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]prop (2S)-1-dimethylamino-2-[4-[(2,3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	1.94	-85.67	3	7	2	66	432.561	8	↓ MOL2 SDF SMILES Flexibase

12034708

Analogs

12034711
12038465
12038469
11815978
11815980

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2R)-2-methyl-4-[(2,3,4-trimetho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	2.91	-38.33	1	5	1	41	344.431	5	↓ MOL2 SDF SMILES Flexibase

12034711

Analogs

12038465
12038469
12034708
11815978

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2S)-2-methyl-4-[(2,3,4-trimetho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	2.41	-42.57	1	5	1	41	344.431	5	↓ MOL2 SDF SMILES Flexibase

12035282

Analogs

12035285

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methyl-butan-1-ol (1R)-1-[4-[(4-fluorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	0.59	-45.17	2	3	1	34	344.45	5	↓ MOL2 SDF SMILES Flexibase

12035285

Analogs

12035282

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methyl-butan-1-ol (1S)-1-[4-[(4-fluorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	0.61	-44.72	2	3	1	34	344.45	5	↓ MOL2 SDF SMILES Flexibase

12035479

Analogs

12035482
12450829
12450831

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-chloro-2-[[(2R)-2-methyl-3,5-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	-0.27	-37.96	2	3	1	34	304.797	2	↓ MOL2 SDF SMILES Flexibase

12035482

Analogs

12450829
12450831
12035479

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-chloro-2-[[(2S)-2-methyl-3,5-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	-0.5	-39.66	2	3	1	34	304.797	2	↓ MOL2 SDF SMILES Flexibase

12036811

Analogs

12036813

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(3-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan-1-ol (1R)-1-[4-[(3-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	-0.37	-41.86	2	3	1	34	346.878	4	↓ MOL2 SDF SMILES Flexibase

12036813

Analogs

12036811

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(3-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methyl-propan-1-ol (1S)-1-[4-[(3-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	-0.41	-42.74	2	3	1	34	346.878	4	↓ MOL2 SDF SMILES Flexibase

12037135

Analogs

12037136
55042405
55042406

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-8-chloro-2-ethyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2R)-8-chloro-2-ethyl-4-[(2,3,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	2.71	-45.48	1	5	1	41	392.903	6	↓ MOL2 SDF SMILES Flexibase

12037136

Analogs

55042405
55042406
12037135

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-8-chloro-2-ethyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2S)-8-chloro-2-ethyl-4-[(2,3,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	2.6	-43.91	1	5	1	41	392.903	6	↓ MOL2 SDF SMILES Flexibase

12037311

Analogs

12037314
12040629
12040632
12453808
12453809

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-chloro-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2R)-7-chloro-2-methyl-4-[(2,3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	2.52	-41.8	1	5	1	41	378.876	5	↓ MOL2 SDF SMILES Flexibase

12037314

Analogs

12040629
12040632
12453808
12453809
12037311

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-7-chloro-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2S)-7-chloro-2-methyl-4-[(2,3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	2.33	-41.84	1	5	1	41	378.876	5	↓ MOL2 SDF SMILES Flexibase

12038028

Analogs

12038031
55042445
55042446

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-[[(2R)-8-chloro-2-ethyl-3,5-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	-0.39	-41.07	2	3	1	34	318.824	3	↓ MOL2 SDF SMILES Flexibase

12038031

Analogs

55042445
55042446
12038028

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 2-[[(2S)-8-chloro-2-ethyl-3,5-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	-0.34	-38.13	2	3	1	34	318.824	3	↓ MOL2 SDF SMILES Flexibase

12038465

Analogs

12038469
12034708
12034711

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2R)-2-methyl-4-[(3,4,5-trimetho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	2.34	-46.72	1	5	1	41	344.431	5	↓ MOL2 SDF SMILES Flexibase

12038469

Analogs

12034708
12034711

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2S)-2-methyl-4-[(3,4,5-trimetho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	2.31	-46.68	1	5	1	41	344.431	5	↓ MOL2 SDF SMILES Flexibase

12040396

Analogs

12040397

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(2,5-difluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (2R)-4-[(2,5-difluorophenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	2.5	-38.13	1	2	1	14	290.333	2	↓ MOL2 SDF SMILES Flexibase

12040397

Analogs

12040396

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(2,5-difluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (2S)-4-[(2,5-difluorophenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	3.07	-36.59	1	2	1	14	290.333	2	↓ MOL2 SDF SMILES Flexibase

12040629

Analogs

12040632
12453808
12453809
12037311
12037314

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-chloro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2R)-7-chloro-2-methyl-4-[(3,4,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	2.16	-49.82	1	5	1	41	378.876	5	↓ MOL2 SDF SMILES Flexibase

12040632

Analogs

12453808
12453809
12037311
12037314
12040629

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-7-chloro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2S)-7-chloro-2-methyl-4-[(3,4,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	2.18	-49.84	1	5	1	41	378.876	5	↓ MOL2 SDF SMILES Flexibase

12041941

Analogs

12041944

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methyl-but (1S)-1-[4-[(2-chloro-4,5-dimetho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	-0.31	-43.63	2	5	1	52	420.957	7	↓ MOL2 SDF SMILES Flexibase

12041944

Analogs

12041941

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methyl-but (1R)-1-[4-[(2-chloro-4,5-dimetho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	0.22	-40.15	2	5	1	52	420.957	7	↓ MOL2 SDF SMILES Flexibase

12209570

Analogs

12209577

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(2R)-8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide N-[4-[[(2R)-8-chloro-2-ethyl-3,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	0.49	-46.45	2	4	1	43	359.877	4	↓ MOL2 SDF SMILES Flexibase

12209577

Analogs

12209570

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(2S)-8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide N-[4-[[(2S)-8-chloro-2-ethyl-3,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	0.47	-47.44	2	4	1	43	359.877	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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