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ZINC Item

Suppliers, Protomers, & Similar Substances

52540155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]-N-methyl-me 1-[3-[[(4aS,7aS)-3,4a,5,6,7,7a-h…

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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)	2.00	5.17	-41.27	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.73	-3.16	1	3	0	24	260.381	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.42	-95.6	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

52540156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]-N-methyl-me 1-[3-[[(4aS,7aR)-3,4a,5,6,7,7a-h…

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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)	2.00	5.3	-39.73	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.86	-2.91	1	3	0	24	260.381	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.38	-96.34	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

52540157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]etha N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.38	6.03	-40.41	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.27	-95.46	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52540158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]etha N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	2.38	6.16	-38.91	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.25	-96.12	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52540159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	6.78	-41.3	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.03	-97.1	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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	6.91	-39.83	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9	-97.74	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	6.56	-38.95	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.81	-94.31	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52540162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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	6.69	-37.44	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.77	-94.96	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52540327

Analogs

43423591
43423592
43424241
43424242
43424245

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	6.79	-40.4	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.04	-88.78	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540328

Analogs

44123709
44123714
43423591
43423592
43423593

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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	6.92	-39.82	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.01	-89.88	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]-N-methyl-me 1-[2-[[(4aS,7aS)-3,4a,5,6,7,7a-h…

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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)	1.98	5.46	-41.46	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.22	-2.72	1	3	0	24	260.381	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.45	-108.11	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

52540372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]-N-methyl-me 1-[2-[[(4aS,7aR)-3,4a,5,6,7,7a-h…

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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)	1.98	7.09	-38.14	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.92	-1.95	1	3	0	24	260.381	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.35	-108.75	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

52540373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]etha N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	6.33	-40.09	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.32	-107.99	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52540374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]etha N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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	7.92	-37.02	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.21	-108.57	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52540375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	7.09	-40.75	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.07	-109.98	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	8.67	-37.56	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.96	-110.58	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	7.25	-38.64	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	9.07	-105.86	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52540378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]phenyl]methyl]prop N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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	8.27	-35.09	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	8.72	-106.68	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52540385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-methyl-2-phenyl-ethana (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.44	5.64	-40.8	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.57	-113.43	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

52540386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-methyl-2-phenyl-ethana (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.44	5.04	-43.16	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.9	-123.5	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

52540387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-ethyl-2-phenyl-ethanam (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	6.48	-39.48	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	8.42	-112.95	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52540388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-ethyl-2-phenyl-ethanam (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	5.89	-42.11	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.75	-123.34	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52540389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-phenyl-ethyl]propan N-[(2R)-2-[(4aS,7aS)-3,4a,5,6,7,…

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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)	2.96	7.24	-40.18	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	9.18	-115.2	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-phenyl-ethyl]propan N-[(2S)-2-[(4aS,7aS)-3,4a,5,6,7,…

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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)	2.96	6.64	-43.04	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	8.51	-125.97	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52540391

Analogs

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Popular Name: N-[(2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-phenyl-ethyl]propan N-[(2R)-2-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.11	7.01	-37.52	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	8.92	-111	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52540392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-phenyl-ethyl]propan N-[(2S)-2-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.11	6.41	-40.47	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	8.28	-122.13	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

63011520

Analogs

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Popular Name: 4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-fluoro-aniline 4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexa…

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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)	2.04	3.24	-4.46	2	3	0	38	250.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.48	-36.04	3	3	1	40	251.325	2	↓ MOL2 SDF SMILES Flexibase

63011521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-fluoro-aniline 4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexa…

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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)	2.04	3.36	-4.18	2	3	0	38	250.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.44	-37.13	3	3	1	40	251.325	2	↓ MOL2 SDF SMILES Flexibase

55017470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propan-1-amine (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	1.73	3.69	-48.64	3	3	1	40	261.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	5.56	-119.49	4	3	2	41	262.397	4	↓ MOL2 SDF SMILES Flexibase

55017472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propan-1-amine (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	1.73	3.71	-48.45	3	3	1	40	261.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	5.52	-113.43	4	3	2	41	262.397	4	↓ MOL2 SDF SMILES Flexibase

55020661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propanenitrile (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	5.89	-8.19	0	3	0	36	256.349	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.85	-39.45	1	3	1	37	257.357	3	↓ MOL2 SDF SMILES Flexibase

55020662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propanenitrile (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	5.8	-7.79	0	3	0	36	256.349	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.75	-38.08	1	3	1	37	257.357	3	↓ MOL2 SDF SMILES Flexibase

55021608

Analogs

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Popular Name: (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N'-hydroxy-3-phenyl-prop (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	2.85	-6.68	3	5	0	71	289.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	4.56	-31.22	4	5	1	72	290.387	4	↓ MOL2 SDF SMILES Flexibase

55021610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N'-hydroxy-3-phenyl-prop (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	2.3	-5.48	3	5	0	71	289.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	4.34	-31.77	4	5	1	72	290.387	4	↓ MOL2 SDF SMILES Flexibase

55023391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propanamidine (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.01	3.07	-38.92	4	4	1	64	274.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.97	-111.78	5	4	2	65	275.396	4	↓ MOL2 SDF SMILES Flexibase

55023392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propanamidine (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.01	2.55	-38.69	4	4	1	64	274.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	5	-110.55	5	4	2	65	275.396	4	↓ MOL2 SDF SMILES Flexibase

55025427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propanethioamid (3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	5.75	-7.97	2	3	0	38	290.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.53	-32.41	3	3	1	40	291.44	4	↓ MOL2 SDF SMILES Flexibase

55025430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenyl-propanethioamid (3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	3.75	-8.97	2	3	0	38	290.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.19	-34.44	3	3	1	40	291.44	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253399
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 = 253399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253399&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": "253399"        

    });
</script>

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