ZINC 12

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)	0.85	4.18	-9.72	3	5	0	75	268.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	4.42	-42.21	4	5	1	76	269.328	2	↓ MOL2 SDF SMILES Flexibase

11842090

Analogs

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Popular Name: 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridyl]methyl]-1-ethyl-urea 3-[[2-(3,4-dihydro-1H-isoquinoli…

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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)	2.07	-4.76	-43.28	3	5	1	59	311.409	4	↓ MOL2 SDF SMILES Flexibase

11987236

Analogs

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Popular Name: MFCD07379595 MFCD07379595

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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)	2.06	-0.18	-53.45	1	4	0	58	254.289	2	↓ MOL2 SDF SMILES Flexibase

22357397

Analogs

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Popular Name: (4R)-5,8-dimethoxy-2-(3-nitro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-4-ol (4R)-5,8-dimethoxy-2-(3-nitro-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)	1.47	5.36	-15.82	1	8	0	101	331.328	4	↓ MOL2 SDF SMILES Flexibase

22357398

Analogs

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Popular Name: (4S)-5,8-dimethoxy-2-(3-nitro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-4-ol (4S)-5,8-dimethoxy-2-(3-nitro-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)	1.47	5.35	-15.72	1	8	0	101	331.328	4	↓ MOL2 SDF SMILES Flexibase

53663887

Analogs

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Popular Name: N-methyl-1-[(3R)-2-(3-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3R)-2-(3-methyl-2-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	9.07	-97.77	3	3	2	34	269.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	8.61	-41.61	2	3	1	33	268.384	3	↓ MOL2 SDF SMILES Flexibase

53663889

Analogs

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Popular Name: N-methyl-1-[(3S)-2-(3-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3S)-2-(3-methyl-2-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	8.91	-97.54	3	3	2	34	269.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	8.44	-41.77	2	3	1	33	268.384	3	↓ MOL2 SDF SMILES Flexibase

53663892

Analogs

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Popular Name: 1-[(3S)-2-(5-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3S)-2-(5-chloro-2-pyridyl)-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)	3.15	7.99	-41.99	2	3	1	33	288.802	3	↓ MOL2 SDF SMILES Flexibase

53663895

Analogs

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Popular Name: 1-[(3R)-2-(5-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3R)-2-(5-chloro-2-pyridyl)-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)	3.15	7.98	-42.13	2	3	1	33	288.802	3	↓ MOL2 SDF SMILES Flexibase

53663896

Analogs

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Popular Name: 1-[(3S)-2-(5-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3S)-2-(5-bromo-2-pyridyl)-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)	3.28	8.1	-41.98	2	3	1	33	333.253	3	↓ MOL2 SDF SMILES Flexibase

53663898

Analogs

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Popular Name: 1-[(3R)-2-(5-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3R)-2-(5-bromo-2-pyridyl)-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)	3.28	8.08	-42.15	2	3	1	33	333.253	3	↓ MOL2 SDF SMILES Flexibase

53663908

Analogs

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Popular Name: 1-[(3S)-2-(3,5-dichloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3S)-2-(3,5-dichloro-2-pyridy…

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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)	3.76	8.81	-40.8	2	3	1	33	323.247	3	↓ MOL2 SDF SMILES Flexibase

53663912

Analogs

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Popular Name: 1-[(3R)-2-(3,5-dichloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3R)-2-(3,5-dichloro-2-pyridy…

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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)	3.76	8.78	-40.87	2	3	1	33	323.247	3	↓ MOL2 SDF SMILES Flexibase

53663918

Analogs

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Popular Name: N-methyl-1-[(3S)-2-(2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3S)-2-(2-pyridyl)-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)	2.30	7.97	-99.32	3	3	2	34	255.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.5	-40.79	2	3	1	33	254.357	3	↓ MOL2 SDF SMILES Flexibase

53663920

Analogs

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Popular Name: N-methyl-1-[(3R)-2-(2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3R)-2-(2-pyridyl)-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)	2.30	7.94	-99.28	3	3	2	34	255.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.48	-40.97	2	3	1	33	254.357	3	↓ MOL2 SDF SMILES Flexibase

53663939

Analogs

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Popular Name: 1-[(3S)-2-(3-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3S)-2-(3-chloro-2-pyridyl)-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)	2.93	8.31	-40.23	2	3	1	33	288.802	3	↓ MOL2 SDF SMILES Flexibase

53663942

Analogs

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Popular Name: 1-[(3R)-2-(3-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3R)-2-(3-chloro-2-pyridyl)-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)	2.93	8.29	-40.36	2	3	1	33	288.802	3	↓ MOL2 SDF SMILES Flexibase

53663963

Analogs

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Popular Name: N-methyl-1-[(3R)-2-(6-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3R)-2-(6-methyl-2-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)	2.36	8.56	-96.32	3	3	2	34	269.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	8.12	-40.7	2	3	1	33	268.384	3	↓ MOL2 SDF SMILES Flexibase

53663966

Analogs

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Popular Name: N-methyl-1-[(3S)-2-(6-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3S)-2-(6-methyl-2-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)	2.36	8.56	-96.36	3	3	2	34	269.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	8.13	-40.63	2	3	1	33	268.384	3	↓ MOL2 SDF SMILES Flexibase

53664006

Analogs

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Popular Name: 1-[(3S)-2-(3-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3S)-2-(3-bromo-2-pyridyl)-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)	3.06	8.48	-40.15	2	3	1	33	333.253	3	↓ MOL2 SDF SMILES Flexibase

53664008

Analogs

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Popular Name: 1-[(3R)-2-(3-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3R)-2-(3-bromo-2-pyridyl)-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)	3.06	8.47	-40.23	2	3	1	33	333.253	3	↓ MOL2 SDF SMILES Flexibase

53664010

Analogs

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Popular Name: N-methyl-1-[(3R)-2-(4-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3R)-2-(4-methyl-2-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	8.65	-98.83	3	3	2	34	269.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	8.17	-40.71	2	3	1	33	268.384	3	↓ MOL2 SDF SMILES Flexibase

53664012

Analogs

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Popular Name: N-methyl-1-[(3S)-2-(4-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3S)-2-(4-methyl-2-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	8.64	-98.86	3	3	2	34	269.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	8.14	-40.69	2	3	1	33	268.384	3	↓ MOL2 SDF SMILES Flexibase

53664210

Analogs

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Popular Name: [(3R)-2-(3-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(3-methyl-2-pyridyl)-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)	1.72	7.2	-103.26	4	3	2	45	255.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	6.74	-46.79	3	3	1	44	254.357	2	↓ MOL2 SDF SMILES Flexibase

53664213

Analogs

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Popular Name: [(3S)-2-(3-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(3-methyl-2-pyridyl)-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)	1.72	7.03	-103.03	4	3	2	45	255.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	6.57	-46.95	3	3	1	44	254.357	2	↓ MOL2 SDF SMILES Flexibase

53664221

Analogs

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Popular Name: [(3R)-2-(5-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(5-chloro-2-pyridyl)-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)	2.17	6.2	-46.71	3	3	1	44	274.775	2	↓ MOL2 SDF SMILES Flexibase

53664226

Analogs

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Popular Name: [(3S)-2-(5-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(5-chloro-2-pyridyl)-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)	2.17	6.19	-46.78	3	3	1	44	274.775	2	↓ MOL2 SDF SMILES Flexibase

53664228

Analogs

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Popular Name: [(3R)-2-(5-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(5-bromo-2-pyridyl)-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)	2.30	6.3	-46.73	3	3	1	44	319.226	2	↓ MOL2 SDF SMILES Flexibase

53664232

Analogs

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Popular Name: [(3S)-2-(5-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(5-bromo-2-pyridyl)-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)	2.30	6.3	-46.77	3	3	1	44	319.226	2	↓ MOL2 SDF SMILES Flexibase

53664244

Analogs

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Popular Name: [(3R)-2-(3,5-dichloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(3,5-dichloro-2-pyridyl)…

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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)	2.78	6.95	-46.09	3	3	1	44	309.22	2	↓ MOL2 SDF SMILES Flexibase

53664246

Analogs

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Popular Name: [(3S)-2-(3,5-dichloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(3,5-dichloro-2-pyridyl)…

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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)	2.78	6.95	-46.13	3	3	1	44	309.22	2	↓ MOL2 SDF SMILES Flexibase

53664255

Analogs

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Popular Name: [(3R)-2-(2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(2-pyridyl)-3,4-dihydro-…

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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)	1.32	6.17	-104.97	4	3	2	45	241.338	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	5.71	-45.52	3	3	1	44	240.33	2	↓ MOL2 SDF SMILES Flexibase

53664258

Analogs

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Popular Name: [(3S)-2-(2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(2-pyridyl)-3,4-dihydro-…

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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)	1.32	6.17	-105.03	4	3	2	45	241.338	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	5.7	-45.55	3	3	1	44	240.33	2	↓ MOL2 SDF SMILES Flexibase

53664273

Analogs

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Popular Name: [(3R)-2-(3-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(3-chloro-2-pyridyl)-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)	1.95	6.46	-45.45	3	3	1	44	274.775	2	↓ MOL2 SDF SMILES Flexibase

53664275

Analogs

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Popular Name: [(3S)-2-(3-chloro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(3-chloro-2-pyridyl)-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)	1.95	6.45	-45.51	3	3	1	44	274.775	2	↓ MOL2 SDF SMILES Flexibase

53664307

Analogs

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Popular Name: [(3R)-2-(6-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(6-methyl-2-pyridyl)-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)	1.38	6.69	-101.81	4	3	2	45	255.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	6.24	-45.97	3	3	1	44	254.357	2	↓ MOL2 SDF SMILES Flexibase

53664309

Analogs

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Popular Name: [(3S)-2-(6-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(6-methyl-2-pyridyl)-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)	1.38	6.66	-101.8	4	3	2	45	255.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	6.21	-45.98	3	3	1	44	254.357	2	↓ MOL2 SDF SMILES Flexibase

53664367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-(3-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(3-bromo-2-pyridyl)-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)	2.08	6.62	-45.34	3	3	1	44	319.226	2	↓ MOL2 SDF SMILES Flexibase

53664369

Analogs

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Popular Name: [(3S)-2-(3-bromo-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(3-bromo-2-pyridyl)-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)	2.08	6.62	-45.33	3	3	1	44	319.226	2	↓ MOL2 SDF SMILES Flexibase

53664374

Analogs

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Popular Name: [(3R)-2-(4-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(4-methyl-2-pyridyl)-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)	1.72	6.78	-104.26	4	3	2	45	255.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	6.3	-45.72	3	3	1	44	254.357	2	↓ MOL2 SDF SMILES Flexibase

53664376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-(4-methyl-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(4-methyl-2-pyridyl)-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)	1.72	6.74	-104.26	4	3	2	45	255.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	6.26	-45.81	3	3	1	44	254.357	2	↓ MOL2 SDF SMILES Flexibase

37066507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxy-pyridin-3-amine 6-(3,4-dihydro-1H-isoquinolin-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)	3.24	6.85	-6.2	2	4	0	51	283.375	4	↓ MOL2 SDF SMILES Flexibase

37066508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-isopropoxy-pyridin-3-amine 6-(3,4-dihydro-1H-isoquinolin-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)	3.10	6.97	-6.08	2	4	0	51	283.375	3	↓ MOL2 SDF SMILES Flexibase

37066509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethoxy-pyridin-3-amine 6-(3,4-dihydro-1H-isoquinolin-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)	2.74	6.05	-6.4	2	4	0	51	269.348	3	↓ MOL2 SDF SMILES Flexibase

37066510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxy-pyridin-3-amine 6-(3,4-dihydro-1H-isoquinolin-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)	2.37	5.1	-6.48	2	4	0	51	255.321	2	↓ MOL2 SDF SMILES Flexibase

54701009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluoro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-5-amine 2-(3-fluoro-2-pyridyl)-3,4-dihyd…

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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)	2.08	6.33	-7.22	2	3	0	42	243.285	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6.81	-33.69	3	3	1	43	244.293	1	↓ MOL2 SDF SMILES Flexibase

54701263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-2-(3-fluoro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3S)-2-(3-fluoro-2-pyridyl)-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)	2.42	7.67	-40.85	2	3	1	33	272.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.1	-100.84	3	3	2	34	273.355	3	↓ MOL2 SDF SMILES Flexibase

54701264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-2-(3-fluoro-2-pyridyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3R)-2-(3-fluoro-2-pyridyl)-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)	2.42	7.64	-40.95	2	3	1	33	272.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.12	-100.85	3	3	2	34	273.355	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22585
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 = 22585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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