ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

21527420

Analogs

20903076
20903078

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-[(2-bromophenyl)methyl]-N…

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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)	5.37	12.57	-14.85	1	5	0	54	494.433	4	↓ MOL2 SDF SMILES Flexibase

21527422

Analogs

20903076
20903078

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-[(2-bromophenyl)methyl]-N…

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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)	5.37	12.98	-9.42	1	5	0	54	494.433	4	↓ MOL2 SDF SMILES Flexibase

21527424

Analogs

20903088
20903090

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(3-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-[(3-bromophenyl)methyl]-N…

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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)	5.40	12.84	-16.4	1	5	0	54	494.433	4	↓ MOL2 SDF SMILES Flexibase

21527425

Analogs

20903088
20903090

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-[(3-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-[(3-bromophenyl)methyl]-N…

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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)	5.40	12.72	-12.07	1	5	0	54	494.433	4	↓ MOL2 SDF SMILES Flexibase

21527428

Analogs

15677002
15677003

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-2-[(4-isopropoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxami (3S)-N-cyclohexyl-2-[(4-isopropo…

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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)	5.41	13	-16.71	1	6	0	64	473.617	6	↓ MOL2 SDF SMILES Flexibase

21527429

Analogs

15677002
15677003

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-2-[(4-isopropoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxami (3R)-N-cyclohexyl-2-[(4-isopropo…

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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)	5.41	13.72	-11.26	1	6	0	64	473.617	6	↓ MOL2 SDF SMILES Flexibase

21527432

Analogs

20903096
20903098
15677004
15677005

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(4-propoxyphenyl)methyl]-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cyclohexyl-3-methyl-1-oxo…

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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)	5.55	13.16	-15.51	1	6	0	64	473.617	7	↓ MOL2 SDF SMILES Flexibase

21527434

Analogs

20903096
20903098
15677004
15677005

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-3-methyl-1-oxo-2-[(4-propoxyphenyl)methyl]-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cyclohexyl-3-methyl-1-oxo…

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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)	5.55	13.78	-10.71	1	6	0	64	473.617	7	↓ MOL2 SDF SMILES Flexibase

21527437

Analogs

15677006
15677007

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-cycloheptyl-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-cycloheptyl-N-cyclohexyl-…

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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)	5.62	11.99	-8.12	1	5	0	54	421.585	3	↓ MOL2 SDF SMILES Flexibase

21527440

Analogs

15677006
15677007

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-cycloheptyl-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-cycloheptyl-N-cyclohexyl-…

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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)	5.62	12.44	-9.2	1	5	0	54	421.585	3	↓ MOL2 SDF SMILES Flexibase

21527442

Analogs

15676939
15676940

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-2-(2-dimethylaminoethyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cyclohexyl-2-(2-dimethyla…

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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)	3.24	10.5	-42.56	2	6	1	59	397.543	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	7.99	-9.18	1	6	0	58	396.535	5	↓ MOL2 SDF SMILES Flexibase

21527444

Analogs

15676939
15676940

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-2-(2-dimethylaminoethyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cyclohexyl-2-(2-dimethyla…

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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)	3.24	11.29	-43.19	2	6	1	59	397.543	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	8.82	-9.84	1	6	0	58	396.535	5	↓ MOL2 SDF SMILES Flexibase

21527447

Analogs

20902854
20902856

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-3-methyl-1-oxo-2-(3-pyrrolidin-1-ylpropyl)-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cyclohexyl-3-methyl-1-oxo…

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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)	3.92	12.17	-44.16	2	6	1	59	437.608	6	↓ MOL2 SDF SMILES Flexibase

21527450

Analogs

20902854
20902856

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-3-methyl-1-oxo-2-(3-pyrrolidin-1-ylpropyl)-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cyclohexyl-3-methyl-1-oxo…

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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)	3.92	13.11	-40.97	2	6	1	59	437.608	6	↓ MOL2 SDF SMILES Flexibase

21527452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cyclohexyl-7-methoxy-3-me…

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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)	5.57	13.48	-14.31	1	6	0	64	473.617	7	↓ MOL2 SDF SMILES Flexibase

21527455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cyclohexyl-7-methoxy-3-me…

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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)	5.57	12.87	-11.16	1	6	0	64	473.617	7	↓ MOL2 SDF SMILES Flexibase

21527457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-sec-butyl-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cyclohexyl-7-methoxy-3-me…

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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)	4.45	10.29	-9.02	1	6	0	64	411.546	5	↓ MOL2 SDF SMILES Flexibase

21527460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-sec-butyl-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cyclohexyl-7-methoxy-3-me…

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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)	4.45	10	-9.3	1	6	0	64	411.546	5	↓ MOL2 SDF SMILES Flexibase

21527462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-sec-butyl-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cyclohexyl-7-methoxy-3-me…

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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)	4.45	10.43	-9.41	1	6	0	64	411.546	5	↓ MOL2 SDF SMILES Flexibase

21527465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-sec-butyl-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cyclohexyl-7-methoxy-3-me…

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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)	4.45	10.66	-12.01	1	6	0	64	411.546	5	↓ MOL2 SDF SMILES Flexibase

21527468

Analogs

20903193
20903195
20903209
20903211

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-cycloheptyl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-cycloheptyl-N-cyclohexyl-…

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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)	5.66	11.71	-9.93	1	6	0	64	451.611	4	↓ MOL2 SDF SMILES Flexibase

21527471

Analogs

20903209
20903211

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-cycloheptyl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-cycloheptyl-N-cyclohexyl-…

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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)	5.66	11.3	-9.32	1	6	0	64	451.611	4	↓ MOL2 SDF SMILES Flexibase

21527474

Analogs

20902953
20902955

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-2-(3-diethylaminopropyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carbo (3S)-N-cyclohexyl-2-(3-diethylam…

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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)	4.30	11.88	-44.12	2	7	1	68	469.65	9	↓ MOL2 SDF SMILES Flexibase

21527477

Analogs

20902953
20902955

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-2-(3-diethylaminopropyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carbo (3R)-N-cyclohexyl-2-(3-diethylam…

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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)	4.30	12.4	-47.82	2	7	1	68	469.65	9	↓ MOL2 SDF SMILES Flexibase

21527488

Analogs

20902953
20902955

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-7-methoxy-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-4H-pyrazino[4,5-a]in (3R)-N-cyclohexyl-7-methoxy-3-me…

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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)	3.44	10.64	-44.66	2	8	1	71	496.676	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.17	-11.76	1	8	0	70	495.668	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	10.49	-48.21	2	8	1	71	496.676	7	↓ MOL2 SDF SMILES Flexibase

21527490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-7-methoxy-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-4H-pyrazino[4,5-a]in (3S)-N-cyclohexyl-7-methoxy-3-me…

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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)	3.44	9.76	-42.16	2	8	1	71	496.676	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.29	-10.57	1	8	0	70	495.668	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	9.68	-47.88	2	8	1	71	496.676	7	↓ MOL2 SDF SMILES Flexibase

21527493

Analogs

20902739
20902741
20903223
20903225

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopentyl-3-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]-4H-pyrazino[4,5-a]indole-3-carboxami (3S)-N-cyclopentyl-3-methyl-1-ox…

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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)	5.27	12.3	-14.21	1	5	0	54	455.48	4	↓ MOL2 SDF SMILES Flexibase

21527496

Analogs

20902739
20902741
20903223
20903225

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopentyl-3-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]-4H-pyrazino[4,5-a]indole-3-carboxami (3R)-N-cyclopentyl-3-methyl-1-ox…

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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)	5.27	12.2	-12.16	1	5	0	54	455.48	4	↓ MOL2 SDF SMILES Flexibase

21527498

Analogs

20902823
20902825

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(4-bromo-3-methyl-phenyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-(4-bromo-3-methyl-phenyl)…

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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)	5.59	12.53	-11.98	1	5	0	54	480.406	3	↓ MOL2 SDF SMILES Flexibase

21527500

Analogs

20902823
20902825

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Popular Name: (3R)-2-(4-bromo-3-methyl-phenyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-(4-bromo-3-methyl-phenyl)…

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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)	5.59	12.4	-8.81	1	5	0	54	480.406	3	↓ MOL2 SDF SMILES Flexibase

21527503

Analogs

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Popular Name: (3S)-N-cyclopentyl-3-methyl-2-[2-(4-methylsulfanylphenyl)ethyl]-1-oxo-4H-pyrazino[4,5-a]indole-3-car (3S)-N-cyclopentyl-3-methyl-2-[2…

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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)	4.94	13.49	-9.67	1	5	0	54	461.631	6	↓ MOL2 SDF SMILES Flexibase

21527506

Analogs

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Popular Name: (3R)-N-cyclopentyl-3-methyl-2-[2-(4-methylsulfanylphenyl)ethyl]-1-oxo-4H-pyrazino[4,5-a]indole-3-car (3R)-N-cyclopentyl-3-methyl-2-[2…

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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)	4.94	14.04	-13.01	1	5	0	54	461.631	6	↓ MOL2 SDF SMILES Flexibase

21527509

Analogs

15677006
15677007

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Popular Name: (3S)-2-cycloheptyl-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-cycloheptyl-N-cyclopentyl…

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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)	5.12	11.52	-8.22	1	5	0	54	407.558	3	↓ MOL2 SDF SMILES Flexibase

21527512

Analogs

15677006
15677007

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-cycloheptyl-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-cycloheptyl-N-cyclopentyl…

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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)	5.12	11.86	-9.28	1	5	0	54	407.558	3	↓ MOL2 SDF SMILES Flexibase

21527515

Analogs

20902894
20902896

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Popular Name: (3R)-N-cyclopentyl-2-(4-fluorophenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamid (3R)-N-cyclopentyl-2-(4-fluoroph…

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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)	4.60	10.62	-10.43	1	6	0	64	435.499	4	↓ MOL2 SDF SMILES Flexibase

21527517

Analogs

20902894
20902896

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Popular Name: (3S)-N-cyclopentyl-2-(4-fluorophenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamid (3S)-N-cyclopentyl-2-(4-fluoroph…

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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)	4.60	10.65	-13.69	1	6	0	64	435.499	4	↓ MOL2 SDF SMILES Flexibase

21527519

Analogs

20902925
20902927

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Popular Name: (3R)-N-cyclopentyl-7-methoxy-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[4,5-a]indole-3-ca (3R)-N-cyclopentyl-7-methoxy-3-m…

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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)	4.85	11.51	-13.09	1	6	0	64	463.603	5	↓ MOL2 SDF SMILES Flexibase

21527521

Analogs

20902925
20902927

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopentyl-7-methoxy-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[4,5-a]indole-3-ca (3S)-N-cyclopentyl-7-methoxy-3-m…

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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)	4.85	11.63	-15.07	1	6	0	64	463.603	5	↓ MOL2 SDF SMILES Flexibase

21527523

Analogs

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Popular Name: (3R)-N-cyclopentyl-7-methoxy-3-methyl-2-[2-(4-methylsulfanylphenyl)ethyl]-1-oxo-4H-pyrazino[4,5-a]in (3R)-N-cyclopentyl-7-methoxy-3-m…

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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)	4.98	13.33	-13.75	1	6	0	64	491.657	7	↓ MOL2 SDF SMILES Flexibase

21527526

Analogs

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Popular Name: (3S)-N-cyclopentyl-7-methoxy-3-methyl-2-[2-(4-methylsulfanylphenyl)ethyl]-1-oxo-4H-pyrazino[4,5-a]in (3S)-N-cyclopentyl-7-methoxy-3-m…

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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)	4.98	12.65	-12.39	1	6	0	64	491.657	7	↓ MOL2 SDF SMILES Flexibase

21527527

Analogs

20903193
20903195
20903209
20903211

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Popular Name: (3R)-2-cycloheptyl-N-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-cycloheptyl-N-cyclopentyl…

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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)	5.15	11.14	-9.94	1	6	0	64	437.584	4	↓ MOL2 SDF SMILES Flexibase

21527529

Analogs

20903193
20903195
20903209
20903211

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-cycloheptyl-N-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-cycloheptyl-N-cyclopentyl…

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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)	5.15	10.83	-9.36	1	6	0	64	437.584	4	↓ MOL2 SDF SMILES Flexibase

21527531

Analogs

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Popular Name: (3S)-2-benzyl-N-cycloheptyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-benzyl-N-cycloheptyl-6,9-…

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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)	5.13	11.22	-17.64	1	7	0	73	489.616	6	↓ MOL2 SDF SMILES Flexibase

21527533

Analogs

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Popular Name: (3R)-2-benzyl-N-cycloheptyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-benzyl-N-cycloheptyl-6,9-…

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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)	5.13	12	-12.02	1	7	0	73	489.616	6	↓ MOL2 SDF SMILES Flexibase

21527535

Analogs

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Popular Name: (3S)-N-cycloheptyl-2-(3-ethoxypropyl)-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carbox (3S)-N-cycloheptyl-2-(3-ethoxypr…

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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)	4.37	8.92	-11.3	1	8	0	82	485.625	9	↓ MOL2 SDF SMILES Flexibase

21527538

Analogs

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Popular Name: (3R)-N-cycloheptyl-2-(3-ethoxypropyl)-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carbox (3R)-N-cycloheptyl-2-(3-ethoxypr…

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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)	4.37	9.65	-12.14	1	8	0	82	485.625	9	↓ MOL2 SDF SMILES Flexibase

21527541

Analogs

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Popular Name: (3S)-N-cycloheptyl-6,9-dimethoxy-2-(3-methoxypropyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carbo (3S)-N-cycloheptyl-6,9-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)	3.99	7.95	-11.42	1	8	0	82	471.598	8	↓ MOL2 SDF SMILES Flexibase

21527544

Analogs

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Popular Name: (3R)-N-cycloheptyl-6,9-dimethoxy-2-(3-methoxypropyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carbo (3R)-N-cycloheptyl-6,9-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)	3.99	8.71	-13.92	1	8	0	82	471.598	8	↓ MOL2 SDF SMILES Flexibase

21527547

Analogs

20903235
20903236

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-(3-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-(3-methoxyp…

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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)	5.45	11.53	-14.11	1	6	0	64	445.563	4	↓ MOL2 SDF SMILES Flexibase

21527549

Analogs

35482105
35482106
20903235
20903236

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-(3-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-(3-methoxyp…

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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)	5.45	11.34	-10.11	1	6	0	64	445.563	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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SQL Query Was

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