ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

655

Analogs

403566

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Popular Name: Praziquantel Praziquantel

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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	8.72	-10.26	0	4	0	41	312.413	1	↓ MOL2 SDF SMILES Flexibase

36108719

Analogs

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Popular Name: (11bS)-2-(3,3-diphenylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(3,3-diphenylpropanoyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	13.24	-12.07	0	4	0	41	410.517	4	↓ MOL2 SDF SMILES Flexibase

36108720

Analogs

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Popular Name: (11bR)-2-(3,3-diphenylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(3,3-diphenylpropanoyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	13.23	-11.34	0	4	0	41	410.517	4	↓ MOL2 SDF SMILES Flexibase

36108721

Analogs

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Popular Name: (11bS)-2-[2-(2,4-dichlorophenoxy)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-[2-(2,4-dichlorophenoxy…

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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	10.26	-15.9	0	5	0	50	405.281	3	↓ MOL2 SDF SMILES Flexibase

36108722

Analogs

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Popular Name: (11bR)-2-[2-(2,4-dichlorophenoxy)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-[2-(2,4-dichlorophenoxy…

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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	10.26	-15.87	0	5	0	50	405.281	3	↓ MOL2 SDF SMILES Flexibase

36108723

Analogs

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Popular Name: 4-[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]-N,N-dimethyl-benzene 4-[(11bS)-4-oxo-3,6,7,11b-tetrah…

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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	6.23	-17.92	0	7	0	78	413.499	3	↓ MOL2 SDF SMILES Flexibase

36108724

Analogs

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Popular Name: 4-[(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]-N,N-dimethyl-benzene 4-[(11bR)-4-oxo-3,6,7,11b-tetrah…

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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	6.25	-17.42	0	7	0	78	413.499	3	↓ MOL2 SDF SMILES Flexibase

36108725

Analogs

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Popular Name: 4-[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]-N,N-diethyl-benzenes 4-[(11bS)-4-oxo-3,6,7,11b-tetrah…

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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)	1.76	8	-17.37	0	7	0	78	441.553	5	↓ MOL2 SDF SMILES Flexibase

36108726

Analogs

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Popular Name: 4-[(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]-N,N-diethyl-benzenes 4-[(11bR)-4-oxo-3,6,7,11b-tetrah…

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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)	1.76	8.02	-16.84	0	7	0	78	441.553	5	↓ MOL2 SDF SMILES Flexibase

36108727

Analogs

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Popular Name: (11bS)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(4-pyrrolidin-1-ylsulfo…

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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)	1.41	7.41	-17.21	0	7	0	78	439.537	3	↓ MOL2 SDF SMILES Flexibase

36108728

Analogs

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Popular Name: (11bR)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(4-pyrrolidin-1-ylsulfo…

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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)	1.41	7.39	-17.57	0	7	0	78	439.537	3	↓ MOL2 SDF SMILES Flexibase

36108729

Analogs

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Popular Name: (11bS)-2-(4-morpholinosulfonylbenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(4-morpholinosulfonylbe…

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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)	0.85	5.83	-17.77	0	8	0	87	455.536	3	↓ MOL2 SDF SMILES Flexibase

36108730

Analogs

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Popular Name: (11bR)-2-(4-morpholinosulfonylbenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(4-morpholinosulfonylbe…

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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)	0.85	5.8	-18.17	0	8	0	87	455.536	3	↓ MOL2 SDF SMILES Flexibase

36108731

Analogs

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Popular Name: 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindoli 2-[2-[[(11bS)-4-oxo-3,6,7,11b-te…

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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	6.59	-18.02	0	8	0	97	439.493	4	↓ MOL2 SDF SMILES Flexibase

36108732

Analogs

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Popular Name: 2-[2-[[(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindoli 2-[2-[[(11bR)-4-oxo-3,6,7,11b-te…

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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	6.62	-22.21	0	8	0	97	439.493	4	↓ MOL2 SDF SMILES Flexibase

36108733

Analogs

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Popular Name: (11bS)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(4-bromophenyl)sulfonyl…

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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	6.9	-11.22	0	5	0	58	421.316	2	↓ MOL2 SDF SMILES Flexibase

36108734

Analogs

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Popular Name: (11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(4-bromophenyl)sulfonyl…

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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	6.92	-14.73	0	5	0	58	421.316	2	↓ MOL2 SDF SMILES Flexibase

36108735

Analogs

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Popular Name: (11bS)-2-(3,4-dichlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(3,4-dichlorophenyl)sul…

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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	7.25	-11.97	0	5	0	58	411.31	2	↓ MOL2 SDF SMILES Flexibase

36108736

Analogs

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Popular Name: (11bR)-2-(3,4-dichlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(3,4-dichlorophenyl)sul…

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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	7.28	-15.54	0	5	0	58	411.31	2	↓ MOL2 SDF SMILES Flexibase

36108737

Analogs

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Popular Name: (11bS)-2-(2,5-dimethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(2,5-dimethoxyphenyl)su…

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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	5.4	-18.06	0	7	0	76	402.472	4	↓ MOL2 SDF SMILES Flexibase

36108738

Analogs

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Popular Name: (11bR)-2-(2,5-dimethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(2,5-dimethoxyphenyl)su…

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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	5.42	-13.45	0	7	0	76	402.472	4	↓ MOL2 SDF SMILES Flexibase

36108739

Analogs

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Popular Name: (11bS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinol (11bS)-2-(2,3-dihydro-1,4-benzod…

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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)	1.55	5.43	-15.03	0	7	0	76	400.456	2	↓ MOL2 SDF SMILES Flexibase

36108740

Analogs

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Popular Name: (11bR)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinol (11bR)-2-(2,3-dihydro-1,4-benzod…

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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)	1.55	5.46	-17.74	0	7	0	76	400.456	2	↓ MOL2 SDF SMILES Flexibase

36108741

Analogs

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Popular Name: (11bS)-2-(2-methoxy-4,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bS)-2-(2-methoxy-4,5-dimethyl…

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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	7.33	-16.98	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108742

Analogs

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Popular Name: (11bR)-2-(2-methoxy-4,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bR)-2-(2-methoxy-4,5-dimethyl…

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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	7.34	-12.77	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108743

Analogs

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Popular Name: (11bS)-2-(4-methoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bS)-2-(4-methoxy-2,5-dimethyl…

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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	6.72	-16.08	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108744

Analogs

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Popular Name: (11bR)-2-(4-methoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bR)-2-(4-methoxy-2,5-dimethyl…

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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	6.63	-11.69	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108745

Analogs

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Popular Name: (11bS)-2-(3-chloro-4-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bS)-2-(3-chloro-4-methoxy-phe…

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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	6.21	-17.51	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

36108746

Analogs

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Popular Name: (11bR)-2-(3-chloro-4-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bR)-2-(3-chloro-4-methoxy-phe…

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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	6.17	-14.22	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

36108747

Analogs

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Popular Name: 6-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]-3-methyl-1,3-benz 6-[[(11bS)-4-oxo-3,6,7,11b-tetra…

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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	6.3	-22.9	0	8	0	93	413.455	2	↓ MOL2 SDF SMILES Flexibase

36108748

Analogs

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Popular Name: 6-[[(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]-3-methyl-1,3-benz 6-[[(11bR)-4-oxo-3,6,7,11b-tetra…

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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	6.26	-19.17	0	8	0	93	413.455	2	↓ MOL2 SDF SMILES Flexibase

36108749

Analogs

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Popular Name: (11bS)-2-(4-ethoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4 (11bS)-2-(4-ethoxy-2,5-dimethyl-…

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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	7.68	-17.36	0	6	0	67	414.527	4	↓ MOL2 SDF SMILES Flexibase

36108750

Analogs

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Popular Name: (11bR)-2-(4-ethoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4 (11bR)-2-(4-ethoxy-2,5-dimethyl-…

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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	7.69	-11.58	0	6	0	67	414.527	4	↓ MOL2 SDF SMILES Flexibase

36108751

Analogs

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Popular Name: (11bS)-2-(1-acetylindolin-5-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(1-acetylindolin-5-yl)s…

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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	7.47	-21.95	0	7	0	78	425.51	2	↓ MOL2 SDF SMILES Flexibase

36108752

Analogs

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Popular Name: (11bR)-2-(1-acetylindolin-5-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(1-acetylindolin-5-yl)s…

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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	7.44	-18.65	0	7	0	78	425.51	2	↓ MOL2 SDF SMILES Flexibase

36108753

Analogs

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Popular Name: (11bS)-2-(1-methyl-2-oxo-indolin-5-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4- (11bS)-2-(1-methyl-2-oxo-indolin…

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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)	1.43	6.81	-19.82	0	7	0	78	411.483	2	↓ MOL2 SDF SMILES Flexibase

36108754

Analogs

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Popular Name: (11bR)-2-(1-methyl-2-oxo-indolin-5-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4- (11bR)-2-(1-methyl-2-oxo-indolin…

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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)	1.43	6.77	-15.49	0	7	0	78	411.483	2	↓ MOL2 SDF SMILES Flexibase

36108755

Analogs

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Popular Name: (11bS)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]is (11bS)-2-[(1-acetyl-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)	1.99	7.88	-20.92	0	7	0	78	439.537	2	↓ MOL2 SDF SMILES Flexibase

36108756

Analogs

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Popular Name: (11bR)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]is (11bR)-2-[(1-acetyl-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)	1.99	7.84	-17.73	0	7	0	78	439.537	2	↓ MOL2 SDF SMILES Flexibase

36108757

Analogs

33811765
33811766

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Popular Name: (11bS)-2-[(5-bromo-2-thienyl)sulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-[(5-bromo-2-thienyl)sul…

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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)	2.92	5.98	-10.68	0	5	0	58	427.345	2	↓ MOL2 SDF SMILES Flexibase

36108758

Analogs

33811765
33811766

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Popular Name: (11bR)-2-[(5-bromo-2-thienyl)sulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-[(5-bromo-2-thienyl)sul…

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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)	2.92	6.01	-13.58	0	5	0	58	427.345	2	↓ MOL2 SDF SMILES Flexibase

36108759

Analogs

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Popular Name: (11bS)-2-(4-isopropoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(4-isopropoxyphenyl)sul…

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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)	2.83	7.2	-16.08	0	6	0	67	400.5	4	↓ MOL2 SDF SMILES Flexibase

36108760

Analogs

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Popular Name: (11bR)-2-(4-isopropoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(4-isopropoxyphenyl)sul…

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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)	2.83	7.16	-12.8	0	6	0	67	400.5	4	↓ MOL2 SDF SMILES Flexibase

36108761

Analogs

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Popular Name: (11bS)-2-(5-chloro-2-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bS)-2-(5-chloro-2-methoxy-phe…

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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	6.63	-16.48	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

36108762

Analogs

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Popular Name: (11bR)-2-(5-chloro-2-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bR)-2-(5-chloro-2-methoxy-phe…

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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	6.65	-11.54	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

36137971

Analogs

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Popular Name: (11bS)-2-(pyridine-3-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(pyridine-3-carbonyl)-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)	0.46	6.51	-13.94	0	5	0	54	307.353	1	↓ MOL2 SDF SMILES Flexibase

36137973

Analogs

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Popular Name: (11bR)-2-(pyridine-3-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(pyridine-3-carbonyl)-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)	0.46	6.37	-12.41	0	5	0	54	307.353	1	↓ MOL2 SDF SMILES Flexibase

36138023

Analogs

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Popular Name: benzyl benzyl

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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)	2.57	9.36	-11.17	0	5	0	50	336.391	3	↓ MOL2 SDF SMILES Flexibase

36138025

Analogs

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Popular Name: benzyl benzyl

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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)	2.57	9.35	-11.09	0	5	0	50	336.391	3	↓ MOL2 SDF SMILES Flexibase

36138038

Analogs

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Popular Name: (11bS)-2-(morpholine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(morpholine-4-carbonyl)…

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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	5.37	-12.73	0	6	0	53	315.373	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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