ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

19432685

Analogs

37798647
37798648
37798649
37798650
37799087

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(2-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(2-chlorophenyl)…

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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)	4.02	6.65	-37.59	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	5.53	-9.47	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

19432687

Analogs

37798647
37798648
37798649
37798650
37799087

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(2-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(2-chlorophenyl)…

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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)	4.02	6.6	-35.87	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	5.36	-6.59	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

19432689

Analogs

37798647
37798648
37798649
37798650
37799087

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[(2-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-[(2-chlorophenyl)…

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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)	4.02	6.51	-37.51	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	5.3	-9.74	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

19432691

Analogs

37798647
37798648
37798649
37798650
37799087

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[(2-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-[(2-chlorophenyl)…

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Activity (Go SEA)

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)	4.02	6.41	-37.51	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	5.14	-7.43	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

19433362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(2-fluorophenyl)…

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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)	3.51	6.21	-38.12	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.1	-10.35	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

19433364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(2-fluorophenyl)…

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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)	3.51	6.16	-36.4	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	4.92	-7.44	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

19433366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[(2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-[(2-fluorophenyl)…

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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)	3.51	6.06	-38.08	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	4.85	-10.71	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

19433368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[(2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-[(2-fluorophenyl)…

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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)	3.51	6.04	-38.09	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	4.77	-8.4	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

19434590

Analogs

37823194
37823195
37823196
37823197

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(4-methoxyphenyl…

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Activity (Go SEA)

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)	3.45	5.54	-41.3	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	4.46	-10.43	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

19434592

Analogs

37823194
37823195
37823196
37823197

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(4-methoxyphenyl…

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Activity (Go SEA)

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)	3.45	5.42	-39.46	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	4.2	-7.88	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

19434594

Analogs

37823194
37823195
37823196
37823197

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-[(4-methoxyphenyl…

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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)	3.45	5.33	-41.14	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	4.12	-10.78	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

19434596

Analogs

37823194
37823195
37823196
37823197

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-[(4-methoxyphenyl…

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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)	3.45	5.31	-40.7	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	4.03	-8.2	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

19435765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1R)-1-phenylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1R)-1-phenyleth…

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Activity (Go SEA)

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	7.1	-40.55	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	5.93	-10.16	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

19435767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1S)-1-phenylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1S)-1-phenyleth…

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Activity (Go SEA)

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	7.08	-41.22	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6	-10.14	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

19435769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1R)-1-phenylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1R)-1-phenyleth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7	-38	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	5.76	-7.08	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

19435771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1S)-1-phenylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1S)-1-phenyleth…

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Activity (Go SEA)

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	6.99	-37.55	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	5.77	-7.25	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

19436593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-benzyl-2,3,3a,4,5…

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Activity (Go SEA)

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)	3.39	6.22	-39.3	3	3	1	46	259.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.15	-9.32	2	3	0	41	258.365	3	↓ MOL2 SDF SMILES Flexibase

19436595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-benzyl-2,3,3a,4,5…

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Activity (Go SEA)

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)	3.39	6.04	-41.65	3	3	1	46	259.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	4.85	-7.17	2	3	0	41	258.365	3	↓ MOL2 SDF SMILES Flexibase

19436597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-benzyl-2,3,3a,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)	3.39	6.02	-38.93	3	3	1	46	259.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	4.81	-9.64	2	3	0	41	258.365	3	↓ MOL2 SDF SMILES Flexibase

19436599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-benzyl-2,3,3a,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)	3.39	5.99	-38.66	3	3	1	46	259.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	4.7	-6.94	2	3	0	41	258.365	3	↓ MOL2 SDF SMILES Flexibase

36134852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-methyl-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-methyl-N-(o-tolyl…

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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)	4.04	9.16	-39.66	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

36134854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-methyl-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-methyl-N-(o-tolyl…

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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)	4.04	9.13	-36.08	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

36134855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-methyl-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-methyl-N-(o-tolyl…

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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)	4.04	8.99	-38.72	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

36134857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-methyl-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-methyl-N-(o-tolyl…

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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)	4.04	9.03	-38.05	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

36134911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(2-fluorophenyl)…

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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	8.23	-38.64	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

36134913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(2-fluorophenyl)…

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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	8.12	-34.42	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

36134914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-[(2-fluorophenyl)…

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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	8.05	-37.5	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

36134916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-[(2-fluorophenyl)…

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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	8.02	-36.18	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

36134970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(4-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(4-fluorophenyl)…

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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)	3.80	8.28	-40	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

36134971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(4-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(4-fluorophenyl)…

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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)	3.80	8.17	-36.42	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

36134973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[(4-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-[(4-fluorophenyl)…

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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)	3.80	8.11	-39.19	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

36134974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[(4-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-[(4-fluorophenyl)…

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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)	3.80	8.07	-38.09	2	3	1	37	291.39	3	↓ MOL2 SDF SMILES Flexibase

63003722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1S)-2-hydroxy-1-phenyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1S)-2-hydroxy-1…

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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)	2.94	4.02	-37.48	4	4	1	66	289.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	2.76	-8.35	3	4	0	61	288.391	4	↓ MOL2 SDF SMILES Flexibase

63003723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1R)-2-hydroxy-1-phenyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1R)-2-hydroxy-1…

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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)	2.94	4.02	-37.78	4	4	1	66	289.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	2.76	-8.34	3	4	0	61	288.391	4	↓ MOL2 SDF SMILES Flexibase

63003724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1S)-2-hydroxy-1-phenyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1S)-2-hydroxy-1…

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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)	2.94	3.88	-34.72	4	4	1	66	289.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	2.61	-6.25	3	4	0	61	288.391	4	↓ MOL2 SDF SMILES Flexibase

63003725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1R)-2-hydroxy-1-phenyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1R)-2-hydroxy-1…

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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)	2.94	3.88	-34.68	4	4	1	66	289.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	2.61	-6.28	3	4	0	61	288.391	4	↓ MOL2 SDF SMILES Flexibase

37718813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-(o-tolylmethyl)-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)	3.79	7.13	-37.1	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	5.87	-7.76	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37718814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-(o-tolylmethyl)-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)	3.79	7	-34.27	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	5.74	-5.51	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37718815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-(o-tolylmethyl)-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)	3.79	6.93	-36.64	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	5.66	-8.02	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37718816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-(o-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-(o-tolylmethyl)-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)	3.79	6.89	-36.03	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	5.57	-6.01	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37719202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-(m-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-(m-tolylmethyl)-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)	3.81	7.01	-36.97	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.75	-7.94	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37719203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-(m-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-(m-tolylmethyl)-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)	3.81	6.88	-33.96	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.61	-5.64	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37719204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-(m-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-(m-tolylmethyl)-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)	3.81	6.82	-36.37	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.53	-8.21	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37719205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-(m-tolylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-(m-tolylmethyl)-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)	3.81	6.77	-35.67	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.45	-6.14	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

37823194

Analogs

19434590
19434592
19434594

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(4-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-[(4-hydroxyphenyl…

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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)	3.16	5.35	-40.36	3	4	1	57	289.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.22	-11.16	2	4	0	53	288.391	3	↓ MOL2 SDF SMILES Flexibase

37823195

Analogs

19434590
19434592
19434594

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(4-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-[(4-hydroxyphenyl…

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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)	3.16	5.24	-36.88	3	4	1	57	289.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.14	-9.25	2	4	0	53	288.391	3	↓ MOL2 SDF SMILES Flexibase

37823196

Analogs

19434590
19434592
19434594

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[(4-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aR,7aS)-N-[(4-hydroxyphenyl…

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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)	3.16	5.19	-39.59	3	4	1	57	289.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.02	-11.69	2	4	0	53	288.391	3	↓ MOL2 SDF SMILES Flexibase

37823197

Analogs

19434590
19434592
19434594

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[(4-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aR,7aS)-N-[(4-hydroxyphenyl…

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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)	3.16	5.15	-38.65	3	4	1	57	289.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	3.97	-9.73	2	4	0	53	288.391	3	↓ MOL2 SDF SMILES Flexibase

37823739

Analogs

19513450
19513452
19513454

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(2-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-[(2-hydroxyphenyl…

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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)	3.58	6.8	-36.7	3	4	1	57	289.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.81	-57.86	2	4	0	60	288.391	3	↓ MOL2 SDF SMILES Flexibase

37823740

Analogs

19513450
19513452
19513454

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(2-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-[(2-hydroxyphenyl…

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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)	3.58	6.68	-32.66	3	4	1	57	289.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.68	-46.95	2	4	0	60	288.391	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46504
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 46504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46504&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "46504"        

    });
</script>

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