ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62951700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methoxy-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-4-methoxy-phenyl)-(8-az…

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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	5.82	-8.84	2	4	0	56	288.391	2	↓ MOL2 SDF SMILES Flexibase

62951712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-3-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-amino-3-methyl-phenyl)-(8-aza…

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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)	2.63	7.36	-6.5	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

62951721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-4-methyl-phenyl)-(8-aza…

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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	7.16	-8.45	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

62951724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-2-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-2-methyl-phenyl)-(8-aza…

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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)	2.63	7.15	-7.63	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

62951731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-6-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-amino-6-methyl-phenyl)-(8-aza…

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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)	2.63	7.14	-6.97	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

62951732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-2-chloro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (4-amino-2-chloro-phenyl)-(8-aza…

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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)	2.47	6.94	-9.8	2	3	0	46	292.81	1	↓ MOL2 SDF SMILES Flexibase

62951733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (4-amino-3-methyl-phenyl)-(8-aza…

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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	7.17	-8.97	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

62951740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-chloro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-amino-5-chloro-phenyl)-(8-aza…

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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)	2.88	7.1	-5.54	2	3	0	46	292.81	1	↓ MOL2 SDF SMILES Flexibase

62951741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-aminophenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (4-aminophenyl)-(8-azaspiro[4.5]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	6.42	-8.81	2	3	0	46	258.365	1	↓ MOL2 SDF SMILES Flexibase

62951744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4-chloro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-amino-4-chloro-phenyl)-(8-aza…

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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)	2.88	7.1	-5.63	2	3	0	46	292.81	1	↓ MOL2 SDF SMILES Flexibase

62951751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-chloro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (5-amino-2-chloro-phenyl)-(8-aza…

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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)	2.47	6.91	-9.51	2	3	0	46	292.81	1	↓ MOL2 SDF SMILES Flexibase

62951756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-chloro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-4-chloro-phenyl)-(8-aza…

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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)	2.88	7	-7.05	2	3	0	46	292.81	1	↓ MOL2 SDF SMILES Flexibase

62951763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-aminophenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-aminophenyl)-(8-azaspiro[4.5]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.84	6.39	-8.4	2	3	0	46	258.365	1	↓ MOL2 SDF SMILES Flexibase

62951767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-aminophenyl)-(8-azaspiro[4.5]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	6.57	-6.52	2	3	0	46	258.365	1	↓ MOL2 SDF SMILES Flexibase

62951768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-fluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-4-fluoro-phenyl)-(8-aza…

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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)	2.37	6.54	-7.26	2	3	0	46	276.355	1	↓ MOL2 SDF SMILES Flexibase

62951785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-fluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (5-amino-2-fluoro-phenyl)-(8-aza…

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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)	1.96	6.49	-11.69	2	3	0	46	276.355	1	↓ MOL2 SDF SMILES Flexibase

62951816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-5-fluoro-4-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-5-fluoro-4-methyl-pheny…

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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	7.21	-9.63	2	3	0	46	290.382	1	↓ MOL2 SDF SMILES Flexibase

62951819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-fluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-amino-5-fluoro-phenyl)-(8-aza…

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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)	2.37	6.66	-5.98	2	3	0	46	276.355	1	↓ MOL2 SDF SMILES Flexibase

62951860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-fluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (4-amino-3-fluoro-phenyl)-(8-aza…

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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)	2.37	6.5	-9.92	2	3	0	46	276.355	1	↓ MOL2 SDF SMILES Flexibase

62951862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-bromo-4-fluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (5-amino-2-bromo-4-fluoro-phenyl…

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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)	3.10	7.1	-7.85	2	3	0	46	355.251	1	↓ MOL2 SDF SMILES Flexibase

62951864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-methoxy-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-amino-5-methoxy-phenyl)-(8-az…

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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	5.87	-7.03	2	4	0	56	288.391	2	↓ MOL2 SDF SMILES Flexibase

62951868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-(2,4-diaminophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(2,4-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)	1.28	4.44	-7.43	4	4	0	72	273.38	1	↓ MOL2 SDF SMILES Flexibase

62951869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-(3,5-diaminophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(3,5-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)	0.87	4.29	-9.03	4	4	0	72	273.38	1	↓ MOL2 SDF SMILES Flexibase

62951870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4,5-dichloro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-4,5-dichloro-phenyl)-(8…

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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)	3.48	7.44	-7.91	2	3	0	46	327.255	1	↓ MOL2 SDF SMILES Flexibase

62951872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-bromo-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (3-amino-4-bromo-phenyl)-(8-azas…

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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)	3.01	7.12	-6.89	2	3	0	46	337.261	1	↓ MOL2 SDF SMILES Flexibase

62951873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-methoxy-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (5-amino-2-methoxy-phenyl)-(8-az…

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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)	2.40	5.93	-11.34	2	4	0	56	288.391	2	↓ MOL2 SDF SMILES Flexibase

62951876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2,4-difluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (5-amino-2,4-difluoro-phenyl)-(8…

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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)	2.46	6.58	-9.83	2	3	0	46	294.345	1	↓ MOL2 SDF SMILES Flexibase

62951880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (5-amino-2-methyl-phenyl)-(8-aza…

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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)	2.24	7.01	-7.7	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

62951883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-bromo-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (5-amino-2-bromo-phenyl)-(8-azas…

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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	7.01	-9.18	2	3	0	46	337.261	1	↓ MOL2 SDF SMILES Flexibase

62951884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4,5-difluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (2-amino-4,5-difluoro-phenyl)-(8…

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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)	2.46	6.7	-5.78	2	3	0	46	294.345	1	↓ MOL2 SDF SMILES Flexibase

62951885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-2-fluoro-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (4-amino-2-fluoro-phenyl)-(8-aza…

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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)	1.96	6.52	-11.98	2	3	0	46	276.355	1	↓ MOL2 SDF SMILES Flexibase

62951886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-2-methyl-phenyl)-(8-azaspiro[4.5]decan-8-yl)methanone (4-amino-2-methyl-phenyl)-(8-aza…

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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)	2.24	7.01	-8.03	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

62952154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(aminomethyl)phenyl]-(8-azaspiro[4.5]decan-8-yl)methanone [4-(aminomethyl)phenyl]-(8-azasp…

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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)	1.97	6.58	-56.43	3	3	1	48	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	6.18	-7.46	2	3	0	46	272.392	2	↓ MOL2 SDF SMILES Flexibase

62952157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(aminomethyl)phenyl]-(8-azaspiro[4.5]decan-8-yl)methanone [3-(aminomethyl)phenyl]-(8-azasp…

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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)	1.95	6.55	-48.45	3	3	1	48	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	6.15	-7.87	2	3	0	46	272.392	2	↓ MOL2 SDF SMILES Flexibase

62952160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-aminoethyl)phenyl]-(8-azaspiro[4.5]decan-8-yl)methanone [3-(2-aminoethyl)phenyl]-(8-azas…

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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)	1.75	7.34	-49.16	3	3	1	48	287.427	3	↓ MOL2 SDF SMILES Flexibase

62954070

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decane-8-carbonyl)benzoic 2-(8-azaspiro[4.5]decane-8-carbo…

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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	9.93	-65.36	0	4	-1	60	286.351	2	↓ MOL2 SDF SMILES Flexibase

62955101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-[4-(chloromethyl)phenyl]methanone 8-azaspiro[4.5]decan-8-yl-[4-(ch…

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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	9.81	-8.1	0	2	0	20	291.822	2	↓ MOL2 SDF SMILES Flexibase

62955102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-[3-(chloromethyl)phenyl]methanone 8-azaspiro[4.5]decan-8-yl-[3-(ch…

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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)	3.34	9.8	-9.17	0	2	0	20	291.822	2	↓ MOL2 SDF SMILES Flexibase

62955886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-(2-fluorophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(2-flu…

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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)	2.91	8.65	-11.29	0	2	0	20	261.34	1	↓ MOL2 SDF SMILES Flexibase

62955887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-(4-fluorophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(4-flu…

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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)	2.95	8.59	-6.95	0	2	0	20	261.34	1	↓ MOL2 SDF SMILES Flexibase

62955889

Analogs

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Popular Name: 8-azaspiro[4.5]decan-8-yl-(2,3-difluorophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(2,3-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)	3.02	8.7	-13.46	0	2	0	20	279.33	1	↓ MOL2 SDF SMILES Flexibase

62955890

Analogs

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Popular Name: 8-azaspiro[4.5]decan-8-yl-(2-fluoro-5-methyl-phenyl)methanone 8-azaspiro[4.5]decan-8-yl-(2-flu…

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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)	3.33	9.34	-10.69	0	2	0	20	275.367	1	↓ MOL2 SDF SMILES Flexibase

62955892

Analogs

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Popular Name: 8-azaspiro[4.5]decan-8-yl-(5-chloro-2-fluoro-phenyl)methanone 8-azaspiro[4.5]decan-8-yl-(5-chl…

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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)	3.56	9.13	-8.34	0	2	0	20	295.785	1	↓ MOL2 SDF SMILES Flexibase

62959348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-azaspiro[4.5]decane-8-carbonyl)benzonitrile 4-(8-azaspiro[4.5]decane-8-carbo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	8.97	-9.12	0	3	0	44	268.36	1	↓ MOL2 SDF SMILES Flexibase

62959349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decane-8-carbonyl)benzonitrile 3-(8-azaspiro[4.5]decane-8-carbo…

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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	8.91	-8.52	0	3	0	44	268.36	1	↓ MOL2 SDF SMILES Flexibase

62959480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-azaspiro[4.5]decane-8-carbonyl)benzenecarbothioamide 4-(8-azaspiro[4.5]decane-8-carbo…

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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)	2.59	7.8	-17.86	2	3	0	46	302.443	2	↓ MOL2 SDF SMILES Flexibase

62959481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decane-8-carbonyl)benzenecarbothioamide 3-(8-azaspiro[4.5]decane-8-carbo…

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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)	2.56	7.8	-20.9	2	3	0	46	302.443	2	↓ MOL2 SDF SMILES Flexibase

62959569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-(3-bromophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(3-bro…

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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)	3.58	9.14	-8.45	0	2	0	20	322.246	1	↓ MOL2 SDF SMILES Flexibase

62959570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-(2-bromophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(2-bro…

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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)	3.55	9.16	-8.82	0	2	0	20	322.246	1	↓ MOL2 SDF SMILES Flexibase

62959571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-(4-bromophenyl)methanone 8-azaspiro[4.5]decan-8-yl-(4-bro…

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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)	3.60	9.15	-6.51	0	2	0	20	322.246	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 317270
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 = 317270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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