ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69794438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine N-[(4-methyl-1,2,5-oxadiazol-3-y…

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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)	2.32	4.18	-51.45	2	4	1	56	196.274	3	↓ MOL2 SDF SMILES Flexibase

69794579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine 4-methyl-N-[(4-methyl-1,2,5-oxad…

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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	4.79	-52.15	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2S)-2-methyl-N-[(4-methyl-1,…

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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	4.66	-51.27	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2S)-2-methyl-N-[(4-methyl-1,…

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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	4.85	-49.85	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2R)-2-methyl-N-[(4-methyl-1,…

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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	4.84	-50.16	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2R)-2-methyl-N-[(4-methyl-1,…

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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	4.67	-50.07	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3S)-2,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2S,3S)-2,3-dimethyl-N-[(4-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)	2.80	5.12	-51.96	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

69794683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,3S)-2,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2S,3S)-2,3-dimethyl-N-[(4-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)	2.80	5.1	-50.34	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

69794685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3R)-2,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2S,3R)-2,3-dimethyl-N-[(4-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)	2.80	5.52	-50.13	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

69794687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,3R)-2,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2S,3R)-2,3-dimethyl-N-[(4-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)	2.80	5.33	-50.52	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

69794764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,3S)-3-methyl-N-[(4-methyl-1,…

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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	4.78	-52.26	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,3S)-3-methyl-N-[(4-methyl-1,…

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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)	2.33	4.56	-51.16	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,3R)-3-methyl-N-[(4-methyl-1,…

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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)	2.33	4.55	-51.7	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,3R)-3-methyl-N-[(4-methyl-1,…

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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)	2.33	4.79	-51.42	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69794978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2R)-2-ethyl-N-[(4-methyl-1,2…

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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)	3.06	5.67	-50.61	2	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase

69794980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2S)-2-ethyl-N-[(4-methyl-1,2…

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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)	3.06	5.48	-51.26	2	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase

69794981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2R)-2-ethyl-N-[(4-methyl-1,2…

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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)	3.06	5.48	-50.77	2	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase

69794982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2S)-2-ethyl-N-[(4-methyl-1,2…

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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)	3.06	5.68	-48.64	2	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase

69794985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine 4-ethyl-N-[(4-methyl-1,2,5-oxadi…

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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)	2.78	5.44	-52.4	2	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase

69795103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine 1-methyl-N-[(4-methyl-1,2,5-oxad…

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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)	2.77	4.34	-48.15	2	4	1	56	210.301	3	↓ MOL2 SDF SMILES Flexibase

69795171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]cyclohexanol (1S,2R)-2-[(4-methyl-1,2,5-oxadi…

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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)	1.17	1.08	-51.39	3	5	1	76	212.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	-0.16	-11.69	2	5	0	71	211.265	3	↓ MOL2 SDF SMILES Flexibase

69795173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]cyclohexanol (1S,2S)-2-[(4-methyl-1,2,5-oxadi…

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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)	1.17	0.97	-49.22	3	5	1	76	212.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	-0.27	-11.45	2	5	0	71	211.265	3	↓ MOL2 SDF SMILES Flexibase

69795175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]cyclohexanol (1R,2R)-2-[(4-methyl-1,2,5-oxadi…

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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)	1.17	0.97	-47.29	3	5	1	76	212.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	-0.21	-8.43	2	5	0	71	211.265	3	↓ MOL2 SDF SMILES Flexibase

69795176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]cyclohexanol (1R,2S)-2-[(4-methyl-1,2,5-oxadi…

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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)	1.17	1.09	-48.41	3	5	1	76	212.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	-0.15	-9.53	2	5	0	71	211.265	3	↓ MOL2 SDF SMILES Flexibase

69795201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]cyclohexyl]methanol [1-[(4-methyl-1,2,5-oxadiazol-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	1.61	-43.45	3	5	1	76	226.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	0.8	-9.01	2	5	0	71	225.292	4	↓ MOL2 SDF SMILES Flexibase

69795301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2,4-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2S,4S)-2,4-dimethyl-N-[(4-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)	2.57	5.66	-49.99	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

69795303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2,4-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2S,4S)-2,4-dimethyl-N-[(4-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)	2.57	5.46	-50.64	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

69795305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2,4-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1R,2S,4R)-2,4-dimethyl-N-[(4-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)	2.57	5.25	-51.98	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

69795307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2,4-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclohexanamine (1S,2S,4R)-2,4-dimethyl-N-[(4-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)	2.57	5.24	-50.74	2	4	1	56	224.328	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 459977
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 = 459977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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": "459977"        

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations