ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9560618

Analogs

9560619
9560620
9560621

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(3-quinolyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.54	9.26	-9.7	2	7	0	91	490.563	6	↓ MOL2 SDF SMILES Flexibase

9560619

Analogs

9560620
9560621
9560618

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(3-quinolyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.54	8.91	-12.71	2	7	0	91	490.563	6	↓ MOL2 SDF SMILES Flexibase

9560620

Analogs

9560621
9560618
9560619

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(3-quinolyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.54	8.67	-11.23	2	7	0	91	490.563	6	↓ MOL2 SDF SMILES Flexibase

9560621

Analogs

9560618
9560619
9560620

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(3-quinolyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.54	8.03	-17.13	2	7	0	91	490.563	6	↓ MOL2 SDF SMILES Flexibase

9560622

Analogs

9560623
9560624
9560625

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.22	9.61	-10.82	2	7	0	84	469.541	7	↓ MOL2 SDF SMILES Flexibase

9560623

Analogs

9560624
9560625
9560622

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.22	10.37	-13.86	2	7	0	84	469.541	7	↓ MOL2 SDF SMILES Flexibase

9560624

Analogs

9560625
9560622
9560623

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.22	10.72	-17.47	2	7	0	84	469.541	7	↓ MOL2 SDF SMILES Flexibase

9560625

Analogs

9560622
9560623
9560624

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	3.22	9.82	-17.14	2	7	0	84	469.541	7	↓ MOL2 SDF SMILES Flexibase

9560626

Analogs

9560627
9560628
9560629

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(4-fluorophenyl)-3-(1H-indol-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)	3.37	10.24	-12.15	2	6	0	74	457.505	6	↓ MOL2 SDF SMILES Flexibase

9560627

Analogs

9560628
9560629
9560626

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(4-fluorophenyl)-3-(1H-indol-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)	3.37	11.05	-14.37	2	6	0	74	457.505	6	↓ MOL2 SDF SMILES Flexibase

9560628

Analogs

9560629
9560626
9560627

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(4-fluorophenyl)-3-(1H-indol-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)	3.37	11.56	-18.59	2	6	0	74	457.505	6	↓ MOL2 SDF SMILES Flexibase

9560629

Analogs

9560626
9560627
9560628

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(4-fluorophenyl)-3-(1H-indol-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)	3.37	10.4	-18.51	2	6	0	74	457.505	6	↓ MOL2 SDF SMILES Flexibase

9560630

Analogs

9560631
9560632
9560633

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(3-chlorophenyl)-3-(1H-indol-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)	3.86	10.7	-10.29	2	6	0	74	473.96	6	↓ MOL2 SDF SMILES Flexibase

9560631

Analogs

9560632
9560633
9560630

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(3-chlorophenyl)-3-(1H-indol-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)	3.86	11.49	-16.12	2	6	0	74	473.96	6	↓ MOL2 SDF SMILES Flexibase

9560632

Analogs

9560633
9560630
9560631

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(3-chlorophenyl)-3-(1H-indol-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)	3.86	12.02	-16.13	2	6	0	74	473.96	6	↓ MOL2 SDF SMILES Flexibase

9560633

Analogs

9560630
9560631

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(3-chlorophenyl)-3-(1H-indol-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)	3.86	10.85	-16.58	2	6	0	74	473.96	6	↓ MOL2 SDF SMILES Flexibase

9560634

Analogs

9560635
9560636
9560637

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	9.26	-10.91	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560635

Analogs

9560636
9560637
9560634

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	10.68	-18.21	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560636

Analogs

9560637
9560634
9560635

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	10.31	-15.12	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560637

Analogs

9560634
9560635
9560636

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	9.39	-16.82	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560638

Analogs

9560639
9560640
9560641

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-cyclohexyl-3-(1H-indol-3-yl)-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)	3.42	9.96	-10.92	2	6	0	74	445.563	6	↓ MOL2 SDF SMILES Flexibase

9560639

Analogs

9560640
9560641
9560638

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-cyclohexyl-3-(1H-indol-3-yl)-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)	3.42	10.78	-13.21	2	6	0	74	445.563	6	↓ MOL2 SDF SMILES Flexibase

9560640

Analogs

9560641
9560638
9560639

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-cyclohexyl-3-(1H-indol-3-yl)-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)	3.42	11.48	-16.73	2	6	0	74	445.563	6	↓ MOL2 SDF SMILES Flexibase

9560641

Analogs

9560638
9560639
9560640

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-cyclohexyl-3-(1H-indol-3-yl)-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)	3.42	10.14	-17.1	2	6	0	74	445.563	6	↓ MOL2 SDF SMILES Flexibase

9560642

Analogs

9560643
9560644
9560645

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-fluoro-4-methyl-phenyl)-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)	3.75	10.88	-13.97	2	6	0	74	471.532	6	↓ MOL2 SDF SMILES Flexibase

9560643

Analogs

9560644
9560645
9560642

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-fluoro-4-methyl-phenyl)-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)	3.75	11.72	-22.64	2	6	0	74	471.532	6	↓ MOL2 SDF SMILES Flexibase

9560644

Analogs

9560645
9560643
9560642

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-fluoro-4-methyl-phenyl)-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)	3.75	11.68	-17.41	2	6	0	74	471.532	6	↓ MOL2 SDF SMILES Flexibase

9560645

Analogs

9560643
9560644
9560642

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-fluoro-4-methyl-phenyl)-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)	3.75	10.86	-20.91	2	6	0	74	471.532	6	↓ MOL2 SDF SMILES Flexibase

9560646

Analogs

9560647
9560648
9560649

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-chloro-4-fluoro-phenyl)-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)	3.98	10.75	-11.38	2	6	0	74	491.95	6	↓ MOL2 SDF SMILES Flexibase

9560647

Analogs

9560648
9560649
9560646

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-chloro-4-fluoro-phenyl)-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)	3.98	11.54	-17.06	2	6	0	74	491.95	6	↓ MOL2 SDF SMILES Flexibase

9560648

Analogs

9560649
9560646
9560647

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-chloro-4-fluoro-phenyl)-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)	3.98	12.07	-17.19	2	6	0	74	491.95	6	↓ MOL2 SDF SMILES Flexibase

9560649

Analogs

9560646
9560647
9560648

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-ca N-(3-chloro-4-fluoro-phenyl)-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)	3.98	10.9	-17.57	2	6	0	74	491.95	6	↓ MOL2 SDF SMILES Flexibase

9560650

Analogs

9560651
9560652
9560653

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(3-chloro-4-methoxy-phenyl)-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)	3.87	10.03	-11.85	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560651

Analogs

9560652
9560653
9560650

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(3-chloro-4-methoxy-phenyl)-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)	3.87	10.82	-18.36	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560652

Analogs

9560653
9560650
9560651

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(3-chloro-4-methoxy-phenyl)-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)	3.87	11.35	-17.61	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560653

Analogs

9560650
9560651
9560652

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(3-chloro-4-methoxy-phenyl)-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)	3.87	10.18	-18.13	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560654

Analogs

9560655
9560656
9560657

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(2,4-dimethoxyphenyl)-3-(1H-in…

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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)	3.25	8.9	-11.32	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560655

Analogs

9560656
9560657
9560654

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(2,4-dimethoxyphenyl)-3-(1H-in…

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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)	3.25	9.67	-14.52	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560656

Analogs

9560657
9560654
9560655

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(2,4-dimethoxyphenyl)-3-(1H-in…

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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)	3.25	10.01	-17.98	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560657

Analogs

9560654
9560655
9560656

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(2,4-dimethoxyphenyl)-3-(1H-in…

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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)	3.25	9.12	-17.49	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560658

Analogs

9560659
9560660
9560661

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(3,4-dimethoxyphenyl)-3-(1H-in…

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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)	2.85	9.38	-14.17	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560659

Analogs

9560660
9560661
9560658

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(3,4-dimethoxyphenyl)-3-(1H-in…

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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)	2.85	10.19	-17.01	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560660

Analogs

9560661
9560658
9560659

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(3,4-dimethoxyphenyl)-3-(1H-in…

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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)	2.85	10.72	-22.3	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560661

Analogs

9560658
9560659
9560660

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxa N-(3,4-dimethoxyphenyl)-3-(1H-in…

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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)	2.85	9.54	-20.54	2	8	0	93	499.567	8	↓ MOL2 SDF SMILES Flexibase

9560662

Analogs

9560663
9560664
9560665

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(5-chloro-2-methoxy-phenyl)-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)	3.87	10.12	-11.48	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560663

Analogs

9560664
9560665
9560662

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(5-chloro-2-methoxy-phenyl)-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)	3.87	10.91	-14.32	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560664

Analogs

9560665
9560662
9560663

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(5-chloro-2-methoxy-phenyl)-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)	3.87	11.23	-18.72	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560665

Analogs

9560662
9560663
9560664

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-c N-(5-chloro-2-methoxy-phenyl)-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)	3.87	10.33	-18.25	2	7	0	84	503.986	7	↓ MOL2 SDF SMILES Flexibase

9560666

Analogs

9560667
9560668
9560669

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(2-fluorophenyl)-3-(1H-indol-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)	3.32	10.3	-9.88	2	6	0	74	457.505	6	↓ MOL2 SDF SMILES Flexibase

9560667

Analogs

9560668
9560669
9560666

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-(2-fluorophenyl)-3-(1H-indol-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)	3.32	11.11	-12.01	2	6	0	74	457.505	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7583
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 = 7583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7583&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": "7583"        

    });
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