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ZINC Item

Suppliers, Protomers, & Similar Substances

52482492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methyl-methanamine 1-[3-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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	10.33	-93.82	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methyl-methanamine 1-[3-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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	10.45	-93.11	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]methyl]ethanamine N-[[3-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.83	11.19	-93.61	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]methyl]ethanamine N-[[3-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.83	11.31	-92.84	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methyl-methanamine 1-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.47	10.33	-85.48	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methyl-methanamine 1-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.47	9.89	-86.03	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]methyl]ethanamine N-[[4-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.85	11.19	-85.16	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]methyl]ethanamine N-[[4-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.85	10.75	-85.63	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methyl-methanamine 1-[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.42	10.37	-105.75	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methyl-methanamine 1-[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.42	10.07	-100.17	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]methyl]ethanamine N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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	11.24	-105.63	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]methyl]ethanamine N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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	10.94	-99.43	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methyl-2-phenyl-ethanamine (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.88	8.59	-41.33	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase

52482647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methyl-2-phenyl-ethanamine (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.88	8.02	-39.88	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase

52482648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethyl-2-phenyl-ethanamine (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.91	9.43	-39.88	2	2	1	20	287.471	5	↓ MOL2 SDF SMILES Flexibase

52482649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethyl-2-phenyl-ethanamine (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.91	8.88	-38.91	2	2	1	20	287.471	5	↓ MOL2 SDF SMILES Flexibase

63011312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluoro-aniline 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.49	8.39	-34.18	3	2	1	30	263.38	2	↓ MOL2 SDF SMILES Flexibase

63011313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluoro-aniline 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.49	7.94	-34.99	3	2	1	30	263.38	2	↓ MOL2 SDF SMILES Flexibase

55016183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propan-1-amine (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.17	6.67	-45.53	3	2	1	31	273.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.44	-117.01	4	2	2	32	274.452	4	↓ MOL2 SDF SMILES Flexibase

55016185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propan-1-amine (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.17	6.6	-49	3	2	1	31	273.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.41	-116.69	4	2	2	32	274.452	4	↓ MOL2 SDF SMILES Flexibase

55020224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propanenitrile (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.56	10.75	-36.71	1	2	1	28	269.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	8.93	-6.29	0	2	0	27	268.404	3	↓ MOL2 SDF SMILES Flexibase

55020226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propanenitrile (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.56	10.72	-36.49	1	2	1	28	269.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.07	-4.72	0	2	0	27	268.404	3	↓ MOL2 SDF SMILES Flexibase

55022988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propanamidine (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.46	7.86	-108.38	5	3	2	56	287.451	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.04	-35.8	4	3	1	55	286.443	4	↓ MOL2 SDF SMILES Flexibase

55022990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propanamidine (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.46	7.86	-108.55	5	3	2	56	287.451	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.05	-39.43	4	3	1	55	286.443	4	↓ MOL2 SDF SMILES Flexibase

55024779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propanethioamide (3R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.28	9.42	-30.19	3	2	1	30	303.495	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.74	-6.67	2	2	0	29	302.487	4	↓ MOL2 SDF SMILES Flexibase

55024781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-phenyl-propanethioamide (3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.28	9.15	-32.16	3	2	1	30	303.495	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.58	-6.66	2	2	0	29	302.487	4	↓ MOL2 SDF SMILES Flexibase

37180192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(3,4-dimethylphenyl)ethanamine (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.73	6.79	-44.94	3	2	1	31	287.471	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.76	-27.74	3	2	1	30	287.471	3	↓ MOL2 SDF SMILES Flexibase

37180194

Analogs

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Popular Name: (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(3,4-dimethylphenyl)ethanamine (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.73	7.86	-47.59	3	2	1	31	287.471	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	9.54	-26.89	3	2	1	30	287.471	3	↓ MOL2 SDF SMILES Flexibase

37312844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-hydroxy-phenyl]ethanone 1-[3-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.73	8.32	-35.72	2	3	1	42	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	9.06	-23.45	1	3	0	45	287.403	3	↓ MOL2 SDF SMILES Flexibase

37312845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-hydroxy-phenyl]ethanone 1-[3-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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)	3.73	7.78	-34.38	2	3	1	42	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	8.62	-22.6	1	3	0	45	287.403	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 234331
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 = 234331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234331&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": "234331"        

    });
</script>

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