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)	2.94	7.24	-43.05	4	9	1	128	515.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.79	-15.45	3	9	0	127	514.38	6	↓ MOL2 SDF SMILES Flexibase

53631891

Analogs

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Popular Name: (4R,4aR,7S)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-6-[2-(1H-imidazol-5-yl)ethyl]-7-methyl-5-oxo-4a (4R,4aR,7S)-2-amino-4-(3-bromo-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)	2.94	6.94	-45.1	4	9	1	128	515.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.47	-20.46	3	9	0	127	514.38	6	↓ MOL2 SDF SMILES Flexibase

53631893

Analogs

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Popular Name: (4R,4aS,7R)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-6-[2-(1H-imidazol-5-yl)ethyl]-7-methyl-5-oxo-4a (4R,4aS,7R)-2-amino-4-(3-bromo-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)	2.94	7.3	-49.72	4	9	1	128	515.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.83	-22.23	3	9	0	127	514.38	6	↓ MOL2 SDF SMILES Flexibase

64542192

Analogs

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Popular Name: (1S)-2-ethyl-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-N,N-dimethyl-3-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)	0.52	5.9	-13.06	0	4	0	41	246.31	2	↓ MOL2 SDF SMILES Flexibase

64542193

Analogs

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Popular Name: (1R)-2-ethyl-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-N,N-dimethyl-3-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)	0.52	5.95	-14.95	0	4	0	41	246.31	2	↓ MOL2 SDF SMILES Flexibase

64542194

Analogs

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Popular Name: (1S)-2-ethyl-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-ethyl-1-(pyrrolidine-1-ca…

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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)	1.37	7.16	-12.7	0	4	0	41	272.348	2	↓ MOL2 SDF SMILES Flexibase

64542195

Analogs

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Popular Name: (1R)-2-ethyl-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-ethyl-1-(pyrrolidine-1-ca…

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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)	1.37	7.22	-14.76	0	4	0	41	272.348	2	↓ MOL2 SDF SMILES Flexibase

64542196

Analogs

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Popular Name: (1S)-2-ethyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-ethyl-1-(piperidine-1-car…

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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)	1.87	7.73	-12.19	0	4	0	41	286.375	2	↓ MOL2 SDF SMILES Flexibase

64542197

Analogs

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Popular Name: (1R)-2-ethyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-ethyl-1-(piperidine-1-car…

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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)	1.87	8	-14.26	0	4	0	41	286.375	2	↓ MOL2 SDF SMILES Flexibase

64542198

Analogs

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Popular Name: (1S)-2-ethyl-1-(morpholine-4-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-ethyl-1-(morpholine-4-car…

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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)	0.81	5.34	-12.61	0	5	0	50	288.347	2	↓ MOL2 SDF SMILES Flexibase

64542199

Analogs

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Popular Name: (1R)-2-ethyl-1-(morpholine-4-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-ethyl-1-(morpholine-4-car…

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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)	0.81	5.56	-14.72	0	5	0	50	288.347	2	↓ MOL2 SDF SMILES Flexibase

64542204

Analogs

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Popular Name: (1S)-N-isopropyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-isopropyl-2-methyl-3-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)	1.02	5.21	-12.45	1	4	0	49	246.31	2	↓ MOL2 SDF SMILES Flexibase

64542205

Analogs

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Popular Name: (1R)-N-isopropyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-isopropyl-2-methyl-3-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)	1.02	5.27	-14.64	1	4	0	49	246.31	2	↓ MOL2 SDF SMILES Flexibase

64542206

Analogs

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Popular Name: (1S)-N-cyclopentyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-cyclopentyl-2-methyl-3-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)	1.74	6.36	-12.27	1	4	0	49	272.348	2	↓ MOL2 SDF SMILES Flexibase

64542207

Analogs

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Popular Name: (1R)-N-cyclopentyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-cyclopentyl-2-methyl-3-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)	1.74	6.65	-14.53	1	4	0	49	272.348	2	↓ MOL2 SDF SMILES Flexibase

64542208

Analogs

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Popular Name: (1S)-N-(2-furylmethyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-2-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.00	5.35	-12.66	1	5	0	63	284.315	3	↓ MOL2 SDF SMILES Flexibase

64542209

Analogs

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Popular Name: (1R)-N-(2-furylmethyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-2-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.00	5.61	-14.25	1	5	0	63	284.315	3	↓ MOL2 SDF SMILES Flexibase

64542210

Analogs

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Popular Name: (1S)-1-(azepane-1-carbonyl)-2-methyl-1,4-dihydroisoquinolin-3-one (1S)-1-(azepane-1-carbonyl)-2-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)	2.00	7.9	-12.03	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

64542211

Analogs

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Popular Name: (1R)-1-(azepane-1-carbonyl)-2-methyl-1,4-dihydroisoquinolin-3-one (1R)-1-(azepane-1-carbonyl)-2-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)	2.00	7.97	-13	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

64542212

Analogs

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Popular Name: (1S)-N-isobutyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-isobutyl-2-methyl-3-oxo-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)	1.47	5.93	-12.02	1	4	0	49	260.337	3	↓ MOL2 SDF SMILES Flexibase

64542213

Analogs

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Popular Name: (1R)-N-isobutyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-isobutyl-2-methyl-3-oxo-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)	1.47	5.97	-14.3	1	4	0	49	260.337	3	↓ MOL2 SDF SMILES Flexibase

64542214

Analogs

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Popular Name: (1S)-2-methyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-methyl-N-[(5-methyl-2-fur…

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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)	1.22	6.37	-12.5	1	5	0	63	298.342	3	↓ MOL2 SDF SMILES Flexibase

64542215

Analogs

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Popular Name: (1R)-2-methyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-methyl-N-[(5-methyl-2-fur…

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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)	1.22	6.41	-14.29	1	5	0	63	298.342	3	↓ MOL2 SDF SMILES Flexibase

64542216

Analogs

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Popular Name: (1S)-N-(cyclopropylmethyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(cyclopropylmethyl)-2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	5.77	-12.12	1	4	0	49	258.321	3	↓ MOL2 SDF SMILES Flexibase

64542217

Analogs

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Popular Name: (1R)-N-(cyclopropylmethyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(cyclopropylmethyl)-2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	6.05	-14.31	1	4	0	49	258.321	3	↓ MOL2 SDF SMILES Flexibase

64542218

Analogs

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Popular Name: (1S)-2-methyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-methyl-1-(4-methylpiperid…

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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)	1.74	7.69	-12.11	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

64542219

Analogs

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Popular Name: (1R)-2-methyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-methyl-1-(4-methylpiperid…

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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)	1.74	7.76	-14.16	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

64542220

Analogs

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Popular Name: (1S)-2-methyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-methyl-1-(piperidine-1-ca…

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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)	1.50	6.86	-12.18	0	4	0	41	272.348	1	↓ MOL2 SDF SMILES Flexibase

64542221

Analogs

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Popular Name: (1R)-2-methyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-methyl-1-(piperidine-1-ca…

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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)	1.50	7.21	-14.5	0	4	0	41	272.348	1	↓ MOL2 SDF SMILES Flexibase

64542222

Analogs

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Popular Name: (1S)-2-methyl-1-(morpholine-4-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-methyl-1-(morpholine-4-ca…

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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)	0.44	4.44	-12.73	0	5	0	50	274.32	1	↓ MOL2 SDF SMILES Flexibase

64542223

Analogs

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Popular Name: (1R)-2-methyl-1-(morpholine-4-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-methyl-1-(morpholine-4-ca…

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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)	0.44	4.77	-14.89	0	5	0	50	274.32	1	↓ MOL2 SDF SMILES Flexibase

64542224

Analogs

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Popular Name: (1S)-N-(2-furylmethyl)-N,2-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-N,2-dimet…

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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)	1.25	7.14	-16.19	0	5	0	54	298.342	3	↓ MOL2 SDF SMILES Flexibase

64542225

Analogs

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Popular Name: (1R)-N-(2-furylmethyl)-N,2-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-N,2-dimet…

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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)	1.25	7.33	-17.97	0	5	0	54	298.342	3	↓ MOL2 SDF SMILES Flexibase

64549100

Analogs

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Popular Name: 2-[1-[1-(difluoromethyl)-6-oxo-2,5-dihydropyridine-3-carbonyl]-5-methoxy-2-methyl-indol-3-yl]acetic 2-[1-[1-(difluoromethyl)-6-oxo-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)	2.21	9.04	-55.55	0	7	-1	92	391.35	5	↓ MOL2 SDF SMILES Flexibase

65169404

Analogs

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Popular Name: (1S)-2-ethyl-3-oxo-N-propyl-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-3-oxo-N-propyl-1,4-…

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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)	1.60	5.31	-11.55	1	4	0	49	260.337	4	↓ MOL2 SDF SMILES Flexibase

65169405

Analogs

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Popular Name: (1R)-2-ethyl-3-oxo-N-propyl-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-3-oxo-N-propyl-1,4-…

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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)	1.60	6.34	-13.94	1	4	0	49	260.337	4	↓ MOL2 SDF SMILES Flexibase

65169407

Analogs

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Popular Name: (1S)-2-ethyl-N-(m-tolylmethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-N-(m-tolylmethyl)-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)	2.54	8.83	-11.72	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

65169409

Analogs

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Popular Name: (1R)-2-ethyl-N-(m-tolylmethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-N-(m-tolylmethyl)-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)	2.54	9.09	-12.66	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

65169411

Analogs

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Popular Name: (1S)-2-ethyl-N-[(3-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-N-[(3-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)	2.26	8.23	-12.83	1	4	0	49	326.371	4	↓ MOL2 SDF SMILES Flexibase

65169412

Analogs

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Popular Name: (1R)-2-ethyl-N-[(3-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-N-[(3-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)	2.26	8.49	-13.49	1	4	0	49	326.371	4	↓ MOL2 SDF SMILES Flexibase

65169414

Analogs

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Popular Name: (1S)-2-ethyl-3-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-3-oxo-N-[[(2S)-tetr…

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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)	1.09	5.45	-12.13	1	5	0	59	302.374	4	↓ MOL2 SDF SMILES Flexibase

65169415

Analogs

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Popular Name: (1R)-2-ethyl-3-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-3-oxo-N-[[(2S)-tetr…

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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)	1.09	5.72	-12.93	1	5	0	59	302.374	4	↓ MOL2 SDF SMILES Flexibase

65169417

Analogs

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Popular Name: (1S)-2-ethyl-3-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-3-oxo-N-[[(2R)-tetr…

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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)	1.09	5.47	-12.15	1	5	0	59	302.374	4	↓ MOL2 SDF SMILES Flexibase

65169419

Analogs

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Popular Name: (1R)-2-ethyl-3-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-3-oxo-N-[[(2R)-tetr…

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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)	1.09	5.75	-13.37	1	5	0	59	302.374	4	↓ MOL2 SDF SMILES Flexibase

65169420

Analogs

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Popular Name: (1S)-2-ethyl-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-N-[(2-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)	2.13	7.49	-13.02	1	5	0	59	338.407	5	↓ MOL2 SDF SMILES Flexibase

65169422

Analogs

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Popular Name: (1R)-2-ethyl-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-N-[(2-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)	2.13	7.76	-13.83	1	5	0	59	338.407	5	↓ MOL2 SDF SMILES Flexibase

65169423

Analogs

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Popular Name: (1S)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one (1S)-1-(1,4-dioxa-8-azaspiro[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)	1.24	6.74	-12.88	0	6	0	59	344.411	2	↓ MOL2 SDF SMILES Flexibase

65169425

Analogs

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Popular Name: (1R)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one (1R)-1-(1,4-dioxa-8-azaspiro[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)	1.24	6.77	-14.59	0	6	0	59	344.411	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53325
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 = 53325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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