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ZINC Item

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6541263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[4-(methylsulfonylmethyl)phenyl]-methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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)	1.67	-3.11	-20.83	0	4	0	54	329.421	3	↓ MOL2 SDF SMILES Flexibase

6729674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-(4-propoxyphenyl)-methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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)	3.23	0.71	-8.58	0	3	0	29	295.382	4	↓ MOL2 SDF SMILES Flexibase

19432522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-bromo-4-fluoro-phenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (2-bromo-4-fluoro-phenyl)-(3,4-d…

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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)	3.20	9.24	-8.87	0	2	0	20	334.188	1	↓ MOL2 SDF SMILES Flexibase

19440680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide 4-(3,4-dihydro-1H-isoquinoline-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)	2.10	7.78	-22.97	2	3	0	46	296.395	2	↓ MOL2 SDF SMILES Flexibase

36135684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide 2-(2,4-dichlorobenzoyl)-3,4-dihy…

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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)	2.25	4.5	-15.32	2	5	0	80	385.272	2	↓ MOL2 SDF SMILES Flexibase

22654244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-[(1S)-1-isopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (3,4-dichlorophenyl)-[(1S)-1-iso…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	10.72	-9.88	0	4	0	39	408.325	4	↓ MOL2 SDF SMILES Flexibase

22654247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-[(1R)-1-isopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (3,4-dichlorophenyl)-[(1R)-1-iso…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	10.87	-11.33	0	4	0	39	408.325	4	↓ MOL2 SDF SMILES Flexibase

22654616

Analogs

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Popular Name: (3,5-dimethoxyphenyl)-[(1S)-1-isopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (3,5-dimethoxyphenyl)-[(1S)-1-is…

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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)	3.27	8.16	-13.42	0	6	0	57	399.487	6	↓ MOL2 SDF SMILES Flexibase

22654619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethoxyphenyl)-[(1R)-1-isopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (3,5-dimethoxyphenyl)-[(1R)-1-is…

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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)	3.27	8.57	-13.32	0	6	0	57	399.487	6	↓ MOL2 SDF SMILES Flexibase

22674798

Analogs

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Popular Name: [(1S)-1-isopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone [(1S)-1-isopropyl-6,7-dimethoxy-…

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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)	2.86	8.94	-14.55	0	7	0	66	429.513	7	↓ MOL2 SDF SMILES Flexibase

22674803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-isopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone [(1R)-1-isopropyl-6,7-dimethoxy-…

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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)	2.86	8.35	-14.54	0	7	0	66	429.513	7	↓ MOL2 SDF SMILES Flexibase

53661766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-aminoethyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone [3-(2-aminoethyl)phenyl]-(3,4-di…

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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	7.31	-59.9	3	3	1	48	281.379	3	↓ MOL2 SDF SMILES Flexibase

13008795

Analogs

13008797

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-[4-chloro-3-(diethylsulfamoyl)benzoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-[4-chloro-3-(diethylsulfa…

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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	8.49	-18.49	1	7	0	87	463.987	6	↓ MOL2 SDF SMILES Flexibase

13008797

Analogs

13008795

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[4-chloro-3-(diethylsulfamoyl)benzoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-[4-chloro-3-(diethylsulfa…

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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	8.4	-18.28	1	7	0	87	463.987	6	↓ MOL2 SDF SMILES Flexibase

13258779

Analogs

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Popular Name: 2-[(1S)-2-(4-dimethylamino-3-nitro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(4-dimethylamino-3-nit…

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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)	1.61	9.26	-52.05	0	10	-1	128	442.448	7	↓ MOL2 SDF SMILES Flexibase

13258780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(4-dimethylamino-3-nitro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(4-dimethylamino-3-nit…

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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)	1.61	9.84	-82.19	0	10	-1	128	442.448	7	↓ MOL2 SDF SMILES Flexibase

13258781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-6,7-dimethoxy-2-(3-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-(3-methy…

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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)	0.46	6.56	-77.72	0	8	-1	113	432.474	6	↓ MOL2 SDF SMILES Flexibase

13258782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-6,7-dimethoxy-2-(3-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-(3-methy…

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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)	0.46	6.08	-84.22	0	8	-1	113	432.474	6	↓ MOL2 SDF SMILES Flexibase

13258785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-(3-chloro-5-ethoxy-4-propoxy-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(3-chloro-5-ethoxy-4-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)	3.32	11.54	-60.1	0	8	-1	97	490.96	10	↓ MOL2 SDF SMILES Flexibase

13258786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(3-chloro-5-ethoxy-4-propoxy-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(3-chloro-5-ethoxy-4-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)	3.32	11.43	-64.15	0	8	-1	97	490.96	10	↓ MOL2 SDF SMILES Flexibase

13258827

Analogs

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Popular Name: 2-[(1S)-2-(3-bromo-4-methoxy-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(3-bromo-4-methoxy-ben…

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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)	2.41	8.99	-68.61	0	7	-1	88	463.304	6	↓ MOL2 SDF SMILES Flexibase

13258828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(3-bromo-4-methoxy-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(3-bromo-4-methoxy-ben…

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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)	2.41	8.53	-75.71	0	7	-1	88	463.304	6	↓ MOL2 SDF SMILES Flexibase

13258831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-6,7-dimethoxy-2-[3-(methoxy-methyl-sulfamoyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-[3-(meth…

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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)	0.87	5.93	-56.56	0	10	-1	126	477.515	8	↓ MOL2 SDF SMILES Flexibase

13258832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-6,7-dimethoxy-2-[3-(methoxy-methyl-sulfamoyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-[3-(meth…

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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)	0.87	6.49	-81.28	0	10	-1	126	477.515	8	↓ MOL2 SDF SMILES Flexibase

13258833

Analogs

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Popular Name: 2-[(1S)-2-(2-bromo-4-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(2-bromo-4-fluoro-benz…

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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)	2.52	9.16	-47.86	0	6	-1	79	451.268	5	↓ MOL2 SDF SMILES Flexibase

13258834

Analogs

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Popular Name: 2-[(1R)-2-(2-bromo-4-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(2-bromo-4-fluoro-benz…

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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)	2.52	9.32	-69.8	0	6	-1	79	451.268	5	↓ MOL2 SDF SMILES Flexibase

13258835

Analogs

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Popular Name: 2-[(1S)-2-(2,4-dichloro-5-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(2,4-dichloro-5-fluoro…

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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)	2.99	9.41	-49	0	6	-1	79	441.262	5	↓ MOL2 SDF SMILES Flexibase

13258836

Analogs

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Popular Name: 2-[(1R)-2-(2,4-dichloro-5-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(2,4-dichloro-5-fluoro…

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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)	2.99	9.7	-64.76	0	6	-1	79	441.262	5	↓ MOL2 SDF SMILES Flexibase

13258847

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-(2-methoxy-5-nitro-benzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-(2-metho…

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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)	2.11	9.15	-62.73	0	10	-1	134	429.405	7	↓ MOL2 SDF SMILES Flexibase

13258848

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-(2-methoxy-5-nitro-benzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-(2-metho…

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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)	2.11	9.32	-69.82	0	10	-1	134	429.405	7	↓ MOL2 SDF SMILES Flexibase

13258853

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-(2-methoxy-5-methyl-benzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-(2-metho…

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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)	2.60	9.14	-71.01	0	7	-1	88	398.435	6	↓ MOL2 SDF SMILES Flexibase

13258854

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-(2-methoxy-5-methyl-benzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-(2-metho…

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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)	2.60	9.14	-78.94	0	7	-1	88	398.435	6	↓ MOL2 SDF SMILES Flexibase

13258869

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-[4-(methoxy-methyl-sulfamoyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-[4-(meth…

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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)	0.89	6.97	-68.56	0	10	-1	126	477.515	8	↓ MOL2 SDF SMILES Flexibase

13258870

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-[4-(methoxy-methyl-sulfamoyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-[4-(meth…

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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)	0.89	6.51	-75.28	0	10	-1	126	477.515	8	↓ MOL2 SDF SMILES Flexibase

13258873

Analogs

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Popular Name: 2-[(1S)-2-(3-fluoro-4-methyl-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(3-fluoro-4-methyl-ben…

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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)	2.16	9.72	-69.33	0	6	-1	79	386.399	5	↓ MOL2 SDF SMILES Flexibase

13258874

Analogs

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Popular Name: 2-[(1R)-2-(3-fluoro-4-methyl-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(3-fluoro-4-methyl-ben…

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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)	2.16	9.26	-76.53	0	6	-1	79	386.399	5	↓ MOL2 SDF SMILES Flexibase

13258875

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-[4-(trifluoromethylsulfanyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-[4-(trif…

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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)	5.60	10.48	-60.87	0	6	-1	79	454.446	7	↓ MOL2 SDF SMILES Flexibase

13258876

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethylsulfanyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-[4-(trif…

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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)	5.60	10.23	-67.96	0	6	-1	79	454.446	7	↓ MOL2 SDF SMILES Flexibase

13258877

Analogs

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Popular Name: 2-[(1S)-2-(4-bromo-2-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(4-bromo-2-fluoro-benz…

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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)	2.52	9.19	-50.37	0	6	-1	79	451.268	5	↓ MOL2 SDF SMILES Flexibase

13258878

Analogs

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Popular Name: 2-[(1R)-2-(4-bromo-2-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(4-bromo-2-fluoro-benz…

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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)	2.52	9.41	-76.43	0	6	-1	79	451.268	5	↓ MOL2 SDF SMILES Flexibase

13258881

Analogs

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Popular Name: 2-[(1S)-2-(4-chloro-2-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(4-chloro-2-fluoro-ben…

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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)	2.39	9.09	-50.39	0	6	-1	79	406.817	5	↓ MOL2 SDF SMILES Flexibase

13258882

Analogs

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Popular Name: 2-[(1R)-2-(4-chloro-2-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(4-chloro-2-fluoro-ben…

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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)	2.39	9.3	-76.75	0	6	-1	79	406.817	5	↓ MOL2 SDF SMILES Flexibase

13258897

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-[3-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-[3-(meth…

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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)	0.96	7.23	-81.36	0	8	-1	113	446.501	7	↓ MOL2 SDF SMILES Flexibase

13258898

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-[3-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-[3-(meth…

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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)	0.96	6.77	-88.52	0	8	-1	113	446.501	7	↓ MOL2 SDF SMILES Flexibase

13258901

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-(5-methylsulfanyl-2-nitro-benzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-(5-methy…

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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)	1.94	11.07	-70.49	0	9	-1	125	445.473	7	↓ MOL2 SDF SMILES Flexibase

13258902

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-(5-methylsulfanyl-2-nitro-benzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-(5-methy…

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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)	1.94	10.69	-80.1	0	9	-1	125	445.473	7	↓ MOL2 SDF SMILES Flexibase

13258905

Analogs

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Popular Name: 2-[(1S)-2-(2-bromo-5-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(2-bromo-5-fluoro-benz…

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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)	2.52	9.71	-61	0	6	-1	79	451.268	5	↓ MOL2 SDF SMILES Flexibase

13258906

Analogs

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Popular Name: 2-[(1R)-2-(2-bromo-5-fluoro-benzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(2-bromo-5-fluoro-benz…

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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)	2.52	9.28	-67.53	0	6	-1	79	451.268	5	↓ MOL2 SDF SMILES Flexibase

13258913

Analogs

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Popular Name: 2-[(1S)-2-[4-(isopropylsulfamoyl)benzoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-[4-(isopropylsulfamoyl…

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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)	1.36	6.68	-68.25	1	9	-1	125	475.543	8	↓ MOL2 SDF SMILES Flexibase

13258914

Analogs

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Popular Name: 2-[(1R)-2-[4-(isopropylsulfamoyl)benzoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-[4-(isopropylsulfamoyl…

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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)	1.36	6.14	-74.96	1	9	-1	125	475.543	8	↓ MOL2 SDF SMILES Flexibase

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