ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35637687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-N-isobutyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-fluorobenzoyl)-N-isobu…

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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)	3.09	6.06	-10.23	1	5	0	59	362.445	4	↓ MOL2 SDF SMILES Flexibase

35637688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-isobutyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-fluorobenzoyl)-N-isobu…

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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)	3.09	5.94	-10.27	1	5	0	59	362.445	4	↓ MOL2 SDF SMILES Flexibase

35637701

Analogs

6776527
6776526

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-N-methyl-4-(3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-ethyl-N-methyl-4-(3-nitro…

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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	7.38	-17.44	0	8	0	96	375.425	4	↓ MOL2 SDF SMILES Flexibase

35637702

Analogs

6776527
6776526

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-N-methyl-4-(3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-ethyl-N-methyl-4-(3-nitro…

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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	6.62	-16.32	0	8	0	96	375.425	4	↓ MOL2 SDF SMILES Flexibase

35637715

Analogs

34920691
34920693
34920702
34920705
34920707

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-(2-methoxyethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-(2-methoxyethyl…

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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)	1.79	3.71	-11.96	1	6	0	68	346.427	5	↓ MOL2 SDF SMILES Flexibase

35637716

Analogs

34920691
34920693
34920702
34920705
34920707

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-(2-methoxyethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-(2-methoxyethyl…

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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)	1.79	3.44	-10.36	1	6	0	68	346.427	5	↓ MOL2 SDF SMILES Flexibase

35637719

Analogs

34920691
34920693
34920702
34920705
34920707

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-[(1R)-1-methylp…

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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	5.85	-10.97	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-[(1S)-1-methylp…

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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	5.94	-11.02	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-[(1R)-1-methylp…

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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	5.62	-10.56	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-[(1S)-1-methylp…

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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	5.89	-10.76	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-[(1R)…

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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)	3.46	6.53	-11.12	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-[(1S)…

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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)	3.46	6.61	-11.06	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-[(1R)…

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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)	3.46	6.28	-10.6	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-[(1S)…

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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)	3.46	6.5	-10.78	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-propy…

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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)	3.13	6.06	-11.66	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-propy…

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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)	3.13	5.81	-11.22	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-dimethylaminoethyl)-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-(2-dimethylaminoethyl)-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)	2.29	6.41	-54.85	2	6	1	63	374.505	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.83	-42.34	1	6	0	69	373.497	5	↓ MOL2 SDF SMILES Flexibase

35637736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-dimethylaminoethyl)-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-(2-dimethylaminoethyl)-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)	2.29	6.6	-55.44	2	6	1	63	374.505	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.32	-34.98	1	6	0	69	373.497	5	↓ MOL2 SDF SMILES Flexibase

35637761

Analogs

6776735
6776734
6776497

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(2-fluorobenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(2-fluorobenzoyl)-N-propy…

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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)	2.80	5.46	-15.49	1	5	0	59	348.418	4	↓ MOL2 SDF SMILES Flexibase

35637762

Analogs

6776735
6776734
6776497

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(2-fluorobenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(2-fluorobenzoyl)-N-propy…

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Activity (Go SEA)

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)	2.80	5.21	-15.12	1	5	0	59	348.418	4	↓ MOL2 SDF SMILES Flexibase

35637769

Analogs

6776448
6776447

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-chlorobenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-chlorobenzoyl)-N-propy…

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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)	3.36	5.89	-10.37	1	5	0	59	364.873	4	↓ MOL2 SDF SMILES Flexibase

35637770

Analogs

6776448
6776447

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-chlorobenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-chlorobenzoyl)-N-propy…

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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)	3.36	5.65	-10.14	1	5	0	59	364.873	4	↓ MOL2 SDF SMILES Flexibase

35637777

Analogs

6773728
6773726

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-isopropyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-isopropyl-4-[3-(trifluoro…

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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)	3.35	6.32	-13.37	1	5	0	59	398.425	4	↓ MOL2 SDF SMILES Flexibase

35637778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-isopropyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-isopropyl-4-[3-(trifluoro…

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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)	3.35	5.68	-12.36	1	5	0	59	398.425	4	↓ MOL2 SDF SMILES Flexibase

35637779

Analogs

6776507
6776506

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(2-methylbenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(2-methylbenzoyl)-N-[(1R)…

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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	6.53	-9.65	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637780

Analogs

6776507
6776506

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(2-methylbenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(2-methylbenzoyl)-N-[(1S)…

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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	6.51	-9.31	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637781

Analogs

6776507
6776506

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(2-methylbenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(2-methylbenzoyl)-N-[(1R)…

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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	6.59	-9.48	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637782

Analogs

6776507
6776506

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(2-methylbenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(2-methylbenzoyl)-N-[(1S)…

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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	6.59	-9.73	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637785

Analogs

6776470
6776469

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-4-(3-methoxybenzoyl)-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-ethyl-4-(3-methoxybenzoyl…

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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	5.98	-14.57	0	6	0	59	360.454	4	↓ MOL2 SDF SMILES Flexibase

35637786

Analogs

6776470
6776469

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-4-(3-methoxybenzoyl)-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-ethyl-4-(3-methoxybenzoyl…

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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	5.22	-13.28	0	6	0	59	360.454	4	↓ MOL2 SDF SMILES Flexibase

35637793

Analogs

6774530
6774528
6773545

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-isopropyl-4-(2-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-isopropyl-4-(2-methoxyben…

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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)	3.04	5.48	-14.37	1	6	0	68	360.454	4	↓ MOL2 SDF SMILES Flexibase

35637794

Analogs

6774530
6774528
6773545

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-isopropyl-4-(2-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-isopropyl-4-(2-methoxyben…

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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)	3.04	4.83	-13.19	1	6	0	68	360.454	4	↓ MOL2 SDF SMILES Flexibase

35637795

Analogs

6774530
6774528
6773545

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(2-methoxybenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(2-methoxybenzoyl)-N-prop…

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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	5.56	-14.45	1	6	0	68	360.454	5	↓ MOL2 SDF SMILES Flexibase

35637796

Analogs

6774530
6774528
6773545

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(2-methoxybenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(2-methoxybenzoyl)-N-prop…

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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	5.06	-13.73	1	6	0	68	360.454	5	↓ MOL2 SDF SMILES Flexibase

35637805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-isobutyl-4-(3-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-isobutyl-4-(3-methylbenzo…

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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)	3.35	6.61	-11.03	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-isobutyl-4-(3-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-isobutyl-4-(3-methylbenzo…

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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)	3.35	6.83	-11.52	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3,4-dimethoxybenzoyl)-N-isopropyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(3,4-dimethoxybenzoyl)-N-…

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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)	2.13	4.48	-15.03	1	7	0	77	390.48	5	↓ MOL2 SDF SMILES Flexibase

35637808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3,4-dimethoxybenzoyl)-N-isopropyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(3,4-dimethoxybenzoyl)-N-…

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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)	2.13	3.8	-14.13	1	7	0	77	390.48	5	↓ MOL2 SDF SMILES Flexibase

35637809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3,4-dimethoxybenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(3,4-dimethoxybenzoyl)-N-…

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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)	2.33	4.61	-15.08	1	7	0	77	390.48	6	↓ MOL2 SDF SMILES Flexibase

35637810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3,4-dimethoxybenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(3,4-dimethoxybenzoyl)-N-…

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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)	2.33	4.34	-14.72	1	7	0	77	390.48	6	↓ MOL2 SDF SMILES Flexibase

35637815

Analogs

35805862
35805863
6776519
6776518
6776517

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(2,4-difluorobenzoyl)-N-ethyl-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(2,4-difluorobenzoyl)-N-e…

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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)	2.68	6.82	-13.44	0	5	0	50	366.408	3	↓ MOL2 SDF SMILES Flexibase

35637816

Analogs

35805862
35805863
6776519
6776518
6776517

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(2,4-difluorobenzoyl)-N-ethyl-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(2,4-difluorobenzoyl)-N-e…

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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)	2.68	6.05	-12.54	0	5	0	50	366.408	3	↓ MOL2 SDF SMILES Flexibase

35637817

Analogs

6776769
6776768

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3,5-difluorobenzoyl)-N-ethyl-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(3,5-difluorobenzoyl)-N-e…

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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)	2.68	6.82	-9.06	0	5	0	50	366.408	3	↓ MOL2 SDF SMILES Flexibase

35637818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3,5-difluorobenzoyl)-N-ethyl-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(3,5-difluorobenzoyl)-N-e…

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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)	2.68	5.95	-8.74	0	5	0	50	366.408	3	↓ MOL2 SDF SMILES Flexibase

35637821

Analogs

6776757
6776756

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-methylpropyl]-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3S)-N-[(1R)-1-methylpropyl]-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)	3.86	6.87	-14.41	1	5	0	59	412.452	5	↓ MOL2 SDF SMILES Flexibase

35637822

Analogs

6776757
6776756

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-methylpropyl]-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3S)-N-[(1S)-1-methylpropyl]-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)	3.86	6.95	-14.72	1	5	0	59	412.452	5	↓ MOL2 SDF SMILES Flexibase

35637823

Analogs

6776757
6776756

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-methylpropyl]-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3R)-N-[(1R)-1-methylpropyl]-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)	3.86	6.64	-14.31	1	5	0	59	412.452	5	↓ MOL2 SDF SMILES Flexibase

35637824

Analogs

6776757
6776756

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-methylpropyl]-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3R)-N-[(1S)-1-methylpropyl]-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)	3.86	6.9	-14.72	1	5	0	59	412.452	5	↓ MOL2 SDF SMILES Flexibase

35637835

Analogs

6771592
6771591
6777324

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-ethylbenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-ethylbenzoyl)-N-propyl…

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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	6.82	-11.42	1	5	0	59	358.482	5	↓ MOL2 SDF SMILES Flexibase

35637836

Analogs

6771592
6771591
6777324

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-ethylbenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-ethylbenzoyl)-N-propyl…

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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	6.57	-10.94	1	5	0	59	358.482	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20789
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 = 20789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20789&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "20789"        

    });
</script>

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