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)	1.93	10.3	-29.81	2	11	0	118	622.811	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	12.63	-57.76	3	11	1	119	623.819	11	↓ MOL2 SDF SMILES Flexibase

66122949

Analogs

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Popular Name: (1S,3R,12bS)-9-chloro-N,N-diethyl-12b-methyl-4-oxo-3-[2-oxo-2-[2-(2-pyridyl)ethylamino]ethyl]-1,2,3, (1S,3R,12bS)-9-chloro-N,N-diethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	12.63	-28.62	2	8	0	98	550.103	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	12.99	-49.26	3	8	1	100	551.111	8	↓ MOL2 SDF SMILES Flexibase

66123691

Analogs

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Popular Name: 2-[(1S,3R,12bS)-10-(2-furyl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo 2-[(1S,3R,12bS)-10-(2-furyl)-12b…

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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)	3.67	10.73	-22.8	2	9	0	108	546.668	5	↓ MOL2 SDF SMILES Flexibase

66123799

Analogs

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Popular Name: (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxo-propyl]-N,N-diethyl-12b-methyl-4-oxo-3-[2-oxo-2-[2-(2-pyrid (1S,3R,12bS)-10-[3-(dimethylamin…

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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)	2.69	13.89	-32.84	2	10	0	119	614.791	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	14.2	-53.72	3	10	1	120	615.799	11	↓ MOL2 SDF SMILES Flexibase

66123818

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-chloro-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexah 2-[(1S,3R,12bS)-9-chloro-12b-(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)	4.42	12.32	-24.58	2	9	0	104	613.199	10	↓ MOL2 SDF SMILES Flexibase

66123896

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-chloro-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3 2-[(1S,3R,12bS)-9-chloro-12b-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)	5.74	13.91	-24.17	2	8	0	95	595.184	8	↓ MOL2 SDF SMILES Flexibase

66124013

Analogs

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Popular Name: (1S,3R,12bS)-N,N-diethyl-12b-methyl-4-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]- (1S,3R,12bS)-N,N-diethyl-12b-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)	4.74	14.22	-22.33	2	7	0	86	568.64	8	↓ MOL2 SDF SMILES Flexibase

66124015

Analogs

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Popular Name: (1S,3S,12bS)-N,N-diethyl-12b-methyl-4-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]- (1S,3S,12bS)-N,N-diethyl-12b-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)	4.74	12.57	-20.59	2	7	0	86	568.64	8	↓ MOL2 SDF SMILES Flexibase

66124234

Analogs

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Popular Name: 3-[(1S,3R,12bS)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-[2-(2-pyridyl)ethylamino]ethyl 3-[(1S,3R,12bS)-12b-methyl-1-(mo…

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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)	1.78	11.62	-33.27	2	11	0	128	628.774	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	11.97	-54.05	3	11	1	129	629.782	9	↓ MOL2 SDF SMILES Flexibase

66124245

Analogs

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Popular Name: (1S,3R,12bS)-N,N-diethyl-10-(2-furyl)-12b-methyl-4-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl (1S,3R,12bS)-N,N-diethyl-10-(2-f…

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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)	5.66	15.84	-23.86	2	8	0	99	634.699	9	↓ MOL2 SDF SMILES Flexibase

66124339

Analogs

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Popular Name: 2-[(1S,3S,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3S,12bS)-9-methoxy-12b-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)	2.65	8.33	-25.53	2	11	0	122	604.704	8	↓ MOL2 SDF SMILES Flexibase

66124341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3R,12bS)-9-methoxy-12b-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)	2.65	9.41	-27.61	2	11	0	122	604.704	8	↓ MOL2 SDF SMILES Flexibase

66124444

Analogs

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Popular Name: (1S,3R,12bS)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl]-N,N-diethyl-10-(2-furyl)-12b-methy (1S,3R,12bS)-3-[2-[(3,4-dimethox…

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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)	4.43	14.02	-26.53	2	10	0	117	626.754	10	↓ MOL2 SDF SMILES Flexibase

66124517

Analogs

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Popular Name: (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxo-ethyl]-10-[3-(dimethylamino)-3-oxo-propyl]-N,N-diisopropyl (1S,3R,12bS)-3-[2-(tert-butylami…

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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)	3.84	13.81	-25.29	2	9	0	106	593.813	9	↓ MOL2 SDF SMILES Flexibase

66124589

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-chloro-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3 2-[(1S,3R,12bS)-9-chloro-12b-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)	4.49	12.46	-23.32	2	8	0	95	617.068	6	↓ MOL2 SDF SMILES Flexibase

66124600

Analogs

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Popular Name: (1S,3R,12bS)-9-chloro-3-[2-(2-furylmethylamino)-2-oxo-ethyl]-N,N-diisopropyl-12b-methyl-4-oxo-1,2,3, (1S,3R,12bS)-9-chloro-3-[2-(2-fu…

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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)	4.38	12.62	-22.46	2	8	0	99	553.103	7	↓ MOL2 SDF SMILES Flexibase

66128491

Analogs

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Popular Name: 2-[(1S,3S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydro 2-[(1S,3S,12bS)-12b-ethyl-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)	2.36	13.21	-55	3	12	1	138	640.765	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	12.7	-29.97	2	12	0	137	639.757	9	↓ MOL2 SDF SMILES Flexibase

66128493

Analogs

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Popular Name: 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydro 2-[(1S,3R,12bS)-12b-ethyl-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)	2.36	15.19	-58.44	3	12	1	138	640.765	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	14.67	-33.48	2	12	0	137	639.757	9	↓ MOL2 SDF SMILES Flexibase

66128863

Analogs

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Popular Name: 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(2-furyl)-4-oxo-1,2,3 2-[(1S,3R,12bS)-1-[4-(cyclopropa…

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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)	4.41	14.59	-25.79	2	10	0	119	627.786	7	↓ MOL2 SDF SMILES Flexibase

66128937

Analogs

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Popular Name: (1S,3R,12bS)-3-[2-(2-furylmethylamino)-2-oxo-ethyl]-N,N-diisopropyl-9-methoxy-12b-methyl-4-oxo-1,2,3 (1S,3R,12bS)-3-[2-(2-furylmethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	11.4	-24.22	2	9	0	108	548.684	8	↓ MOL2 SDF SMILES Flexibase

66128939

Analogs

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Popular Name: (1S,3S,12bS)-3-[2-(2-furylmethylamino)-2-oxo-ethyl]-N,N-diisopropyl-9-methoxy-12b-methyl-4-oxo-1,2,3 (1S,3S,12bS)-3-[2-(2-furylmethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	9.28	-19.39	2	9	0	108	548.684	8	↓ MOL2 SDF SMILES Flexibase

66129036

Analogs

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Popular Name: N-(1-adamantylmethyl)-2-[(1S,3S,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7 N-(1-adamantylmethyl)-2-[(1S,3S,…

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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)	4.54	11.35	-22	2	9	0	104	602.776	6	↓ MOL2 SDF SMILES Flexibase

66129037

Analogs

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Popular Name: N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7 N-(1-adamantylmethyl)-2-[(1S,3R,…

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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)	4.54	12.42	-24.62	2	9	0	104	602.776	6	↓ MOL2 SDF SMILES Flexibase

66129039

Analogs

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Popular Name: 2-[(1S,3R,12bS)-10-(2-furyl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo 2-[(1S,3R,12bS)-10-(2-furyl)-12b…

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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)	7.07	17.51	-24.07	2	8	0	99	624.826	9	↓ MOL2 SDF SMILES Flexibase

66129090

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3 2-[(1S,3R,12bS)-9-chloro-12b-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)	3.24	14.7	-51.6	3	9	1	105	566.126	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	14.19	-26.9	2	9	0	103	565.118	7	↓ MOL2 SDF SMILES Flexibase

66129153

Analogs

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Popular Name: 2-[(1S,3S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexa 2-[(1S,3S,12bS)-12b-(2-cyclopent…

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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)	4.73	10.95	-20.92	2	9	0	104	592.781	8	↓ MOL2 SDF SMILES Flexibase

66129155

Analogs

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Popular Name: 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexa 2-[(1S,3R,12bS)-12b-(2-cyclopent…

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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)	4.73	12.39	-24.54	2	9	0	104	592.781	8	↓ MOL2 SDF SMILES Flexibase

66129166

Analogs

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Popular Name: 2-[(1S,3S,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3S,12bS)-9-methoxy-12b-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)	3.87	10.15	-23.79	2	9	0	104	612.649	7	↓ MOL2 SDF SMILES Flexibase

66129167

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3R,12bS)-9-methoxy-12b-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)	3.87	11.23	-24.82	2	9	0	104	612.649	7	↓ MOL2 SDF SMILES Flexibase

66129179

Analogs

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Popular Name: 2-[(1S,3S,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3S,12bS)-9-methoxy-12b-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)	2.26	7.26	-22.49	2	10	0	117	534.613	6	↓ MOL2 SDF SMILES Flexibase

66129181

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-methoxy-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3R,12bS)-9-methoxy-12b-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)	2.26	8.33	-25.83	2	10	0	117	534.613	6	↓ MOL2 SDF SMILES Flexibase

66129249

Analogs

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Popular Name: 2-[(1S,3S,12bS)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinol 2-[(1S,3S,12bS)-12b-methyl-1-(mo…

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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)	5.09	13.21	-20.52	2	8	0	95	560.739	8	↓ MOL2 SDF SMILES Flexibase

66129251

Analogs

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Popular Name: 2-[(1S,3R,12bS)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinol 2-[(1S,3R,12bS)-12b-methyl-1-(mo…

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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)	5.09	13.38	-23.38	2	8	0	95	560.739	8	↓ MOL2 SDF SMILES Flexibase

66129309

Analogs

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Popular Name: (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diethyl-10-(2-furyl)-12b-methyl-4-oxo-1, (1S,3R,12bS)-3-[2-(1-adamantylme…

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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)	6.32	17.1	-23.29	2	8	0	99	624.826	8	↓ MOL2 SDF SMILES Flexibase

66129438

Analogs

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Popular Name: 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholinoethylamino)-2-oxo-ethyl]-4-oxo-1-(piperidine-1-carbonyl 3-[(1S,3R,12bS)-12b-methyl-3-[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)	2.09	10.51	-29.19	2	11	0	118	634.822	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	12.77	-57.42	3	11	1	119	635.83	9	↓ MOL2 SDF SMILES Flexibase

66129489

Analogs

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Popular Name: 2-[(1S,3S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-4-oxo-1,2,3,6,7,12-hexah 2-[(1S,3S,12bS)-1-[4-(cyclopropa…

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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)	5.83	15.33	-23.7	2	9	0	106	641.857	10	↓ MOL2 SDF SMILES Flexibase

66129492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-4-oxo-1,2,3,6,7,12-hexah 2-[(1S,3R,12bS)-1-[4-(cyclopropa…

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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)	5.83	17.25	-25.19	2	9	0	106	641.857	10	↓ MOL2 SDF SMILES Flexibase

66129508

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-chloro-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexah 2-[(1S,3R,12bS)-9-chloro-12b-(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)	4.83	13.63	-24.7	2	9	0	108	621.178	8	↓ MOL2 SDF SMILES Flexibase

66129558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diethyl-9-methoxy-12b-methyl-4-oxo-1,2,3 (1S,3R,12bS)-3-[2-(1-adamantylme…

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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)	5.44	14.69	-24.35	2	8	0	95	588.793	8	↓ MOL2 SDF SMILES Flexibase

66129560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diethyl-9-methoxy-12b-methyl-4-oxo-1,2,3 (1S,3S,12bS)-3-[2-(1-adamantylme…

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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)	5.44	13.09	-20.84	2	8	0	95	588.793	8	↓ MOL2 SDF SMILES Flexibase

66129589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantylmethyl)-2-[(1S,3S,12bS)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahy N-(1-adamantylmethyl)-2-[(1S,3S,…

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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)	5.57	14.48	-18.33	2	7	0	86	570.778	5	↓ MOL2 SDF SMILES Flexibase

66129592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahy N-(1-adamantylmethyl)-2-[(1S,3R,…

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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)	5.57	15.56	-21.8	2	7	0	86	570.778	5	↓ MOL2 SDF SMILES Flexibase

66136226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3S,12bS)-9-methoxy-12b-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)	3.30	10.54	-26.7	2	9	0	108	557.695	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	10.89	-50.6	3	9	1	109	558.703	7	↓ MOL2 SDF SMILES Flexibase

66136227

Analogs

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Popular Name: 2-[(1S,3R,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3R,12bS)-9-methoxy-12b-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)	3.30	11.61	-29.9	2	9	0	108	557.695	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	11.96	-49.87	3	9	1	109	558.703	7	↓ MOL2 SDF SMILES Flexibase

66136235

Analogs

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Popular Name: (1S,3R,12bS)-N,N-diethyl-10-(2-furyl)-12b-methyl-4-oxo-3-[2-oxo-2-[2-(2-pyridyl)ethylamino]ethyl]-1, (1S,3R,12bS)-N,N-diethyl-10-(2-f…

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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)	4.02	13.81	-29.24	2	9	0	112	581.717	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	14.22	-49.79	3	9	1	113	582.725	9	↓ MOL2 SDF SMILES Flexibase

66136250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,12bS)-N,N-diethyl-10-(2-furyl)-3-[2-(2-furylmethylamino)-2-oxo-ethyl]-12b-methyl-4-oxo-1,2,3, (1S,3R,12bS)-N,N-diethyl-10-(2-f…

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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)	4.04	13.01	-24.31	2	9	0	112	556.663	8	↓ MOL2 SDF SMILES Flexibase

66136278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,12bS)-10-(2-furyl)-N,N-diisopropyl-12b-methyl-3-[2-(2-morpholinoethylamino)-2-oxo-ethyl]-4-ox (1S,3R,12bS)-10-(2-furyl)-N,N-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)	3.86	11.14	-24.42	2	10	0	111	617.791	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	13.4	-53.3	3	10	1	112	618.799	9	↓ MOL2 SDF SMILES Flexibase

66136290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxo-propyl]-N,N-diisopropyl-3-[2-(3-methoxypropylamino)-2-oxo-e (1S,3R,12bS)-10-[3-(dimethylamin…

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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)	2.90	12.82	-26.65	2	10	0	115	609.812	12	↓ MOL2 SDF SMILES Flexibase

66136352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R,12bS)-10-(2-furyl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo 2-[(1S,3R,12bS)-10-(2-furyl)-12b…

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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)	3.14	10.74	-24.63	2	10	0	121	570.646	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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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 = 471264 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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