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ZINC Item

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52345769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[3-(met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	6.28	-94.63	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.83	-39.32	2	4	1	42	238.355	7	↓ MOL2 SDF SMILES Flexibase

52345770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[3-(eth…

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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)	2.18	7.11	-94.64	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.73	-37.26	2	4	1	42	252.382	8	↓ MOL2 SDF SMILES Flexibase

52345771

Analogs

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Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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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	7.87	-96.1	3	4	2	47	267.417	9	↓ MOL2 SDF SMILES Flexibase

52345772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

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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)	2.48	7.63	-93.07	3	4	2	47	267.417	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.44	-37.03	2	4	1	42	266.409	8	↓ MOL2 SDF SMILES Flexibase

52345774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

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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)	2.99	8.09	-92.02	3	4	2	47	281.444	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.85	-38.92	2	4	1	42	280.436	8	↓ MOL2 SDF SMILES Flexibase

52345775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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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)	2.93	8.56	-96.85	3	4	2	47	281.444	9	↓ MOL2 SDF SMILES Flexibase

52345794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[3-(aminomethyl)isoxazol-5-yl…

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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)	1.43	4.41	-99.63	4	4	2	58	225.336	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4	-37.47	3	4	1	56	224.328	6	↓ MOL2 SDF SMILES Flexibase

52479114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-methyl-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]ethanamine (1S)-1-cyclopropyl-N-methyl-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)	1.46	6.02	-94.37	3	4	2	47	225.336	6	↓ MOL2 SDF SMILES Flexibase

52479115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]ethanamine (1R)-1-cyclopropyl-N-methyl-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)	1.46	6.14	-93.11	3	4	2	47	225.336	6	↓ MOL2 SDF SMILES Flexibase

52479116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]-N-methyl-ethanamine (1S)-1-cyclopropyl-N-[[3-(ethyla…

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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	6.88	-94.29	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52479117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-N-[[3-(ethyla…

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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	7	-93.05	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52479118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[[(1S)-1-cyclopropylethyl…

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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)	2.34	7.63	-95.73	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52479119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1R)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[[(1R)-1-cyclopropylethyl…

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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)	2.34	7.76	-94.5	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52479120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[[(1S)-1-cyclopropylethyl…

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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)	2.14	7.39	-93.62	3	4	2	47	253.39	7	↓ MOL2 SDF SMILES Flexibase

52479121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1R)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[[(1R)-1-cyclopropylethyl…

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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)	2.14	7.53	-92.37	3	4	2	47	253.39	7	↓ MOL2 SDF SMILES Flexibase

52479124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[[(1S)-1-cyclopropylethyl…

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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	7.82	-91.79	3	4	2	47	267.417	7	↓ MOL2 SDF SMILES Flexibase

52479125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1R)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[[(1R)-1-cyclopropylethyl…

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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	7.93	-90.55	3	4	2	47	267.417	7	↓ MOL2 SDF SMILES Flexibase

52479126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[[(1S)-1-cyclopropylethyl…

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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)	2.58	8.33	-96.47	3	4	2	47	267.417	8	↓ MOL2 SDF SMILES Flexibase

52479127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1R)-1-cyclopropylethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[[(1R)-1-cyclopropylethyl…

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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)	2.58	8.45	-95.2	3	4	2	47	267.417	8	↓ MOL2 SDF SMILES Flexibase

52479182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1S)-N-[[3-(aminomethyl)isoxazol…

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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)	1.09	4.15	-99.34	4	4	2	58	211.309	5	↓ MOL2 SDF SMILES Flexibase

52479183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1R)-N-[[3-(aminomethyl)isoxazol…

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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)	1.09	4.27	-98.14	4	4	2	58	211.309	5	↓ MOL2 SDF SMILES Flexibase

52483587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[cyclopropylmethyl(methyl)amino]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[cyclopropylmethyl(methyl)…

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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)	1.13	5.68	-97.16	3	4	2	47	211.309	6	↓ MOL2 SDF SMILES Flexibase

52483588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(methyl)amino]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[cyclopropylmethyl(methyl…

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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)	1.51	6.54	-97.06	3	4	2	47	225.336	7	↓ MOL2 SDF SMILES Flexibase

52483589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(methyl)amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(methyl…

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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	7.3	-98.64	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase

52483590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(methyl)amino]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[cyclopropylmethyl(methyl…

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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)	1.80	7.07	-96.48	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52483592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(methyl)amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(methyl…

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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	7.49	-94.68	3	4	2	47	253.39	7	↓ MOL2 SDF SMILES Flexibase

52483593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(methyl)amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[cyclopropylmethyl(methyl…

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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)	2.25	7.99	-98.97	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52483627

Analogs

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Popular Name: 1-[3-(aminomethyl)isoxazol-5-yl]-N-(cyclopropylmethyl)-N-methyl-methanamine 1-[3-(aminomethyl)isoxazol-5-yl]…

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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)	0.76	3.81	-102.1	4	4	2	58	197.282	5	↓ MOL2 SDF SMILES Flexibase

52514517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]propan-1-amine N-(cyclopropylmethyl)-N-[[3-(met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	7.16	-95.75	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.7	-40.5	2	4	1	42	238.355	8	↓ MOL2 SDF SMILES Flexibase

52514519

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]propan-1-amine N-(cyclopropylmethyl)-N-[[3-(eth…

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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)	2.39	8.02	-95.69	3	4	2	47	253.39	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.65	-40.29	2	4	1	42	252.382	9	↓ MOL2 SDF SMILES Flexibase

52514522

Analogs

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Popular Name: N-[[5-[[cyclopropylmethyl(propyl)amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(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)	2.89	8.77	-97.13	3	4	2	47	267.417	10	↓ MOL2 SDF SMILES Flexibase

52514523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-[(isopropylamino)methyl]isoxazol-5-yl]methyl]propan-1-amine N-(cyclopropylmethyl)-N-[[3-[(is…

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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	8.54	-94.06	3	4	2	47	267.417	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.34	-40.12	2	4	1	42	266.409	9	↓ MOL2 SDF SMILES Flexibase

52514528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(propyl)amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(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)	3.20	8.94	-93.17	3	4	2	47	281.444	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.72	-40.12	2	4	1	42	280.436	9	↓ MOL2 SDF SMILES Flexibase

52514529

Analogs

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Popular Name: N-[[5-[[cyclopropylmethyl(propyl)amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[cyclopropylmethyl(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)	3.13	9.46	-97.86	3	4	2	47	281.444	10	↓ MOL2 SDF SMILES Flexibase

52514569

Analogs

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Popular Name: N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine N-[[3-(aminomethyl)isoxazol-5-yl…

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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)	1.64	5.29	-101.12	4	4	2	58	225.336	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	4.89	-38.77	3	4	1	56	224.328	7	↓ MOL2 SDF SMILES Flexibase

52545369

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-(2-methoxyethyl)-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]ethanamine (1S)-1-cyclopropyl-N-(2-methoxye…

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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)	1.45	5.85	-96.63	3	5	2	56	269.389	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.87	-42.18	2	5	1	55	268.381	9	↓ MOL2 SDF SMILES Flexibase

52545370

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-(2-methoxyethyl)-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]ethanamine (1R)-1-cyclopropyl-N-(2-methoxye…

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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)	1.45	5.62	-90.88	3	5	2	56	269.389	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.66	-44.48	2	5	1	55	268.381	9	↓ MOL2 SDF SMILES Flexibase

52545371

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]-2-methoxy-ethanamine N-[(1S)-1-cyclopropylethyl]-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)	1.82	6.72	-97.37	3	5	2	56	283.416	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	4.76	-41.09	2	5	1	55	282.408	10	↓ MOL2 SDF SMILES Flexibase

52545372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]-2-methoxy-ethanamine N-[(1R)-1-cyclopropylethyl]-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)	1.82	6.15	-91.42	3	5	2	56	283.416	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	4.45	-43.53	2	5	1	55	282.408	10	↓ MOL2 SDF SMILES Flexibase

52545373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[[(1S)-1-cyclopropylethyl…

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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	7.48	-98.81	3	5	2	56	297.443	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.51	-41.92	2	5	1	55	296.435	11	↓ MOL2 SDF SMILES Flexibase

52545374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1R)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[[(1R)-1-cyclopropylethyl…

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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	6.9	-92.92	3	5	2	56	297.443	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.22	-44.38	2	5	1	55	296.435	11	↓ MOL2 SDF SMILES Flexibase

52545375

Analogs

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Popular Name: N-[[5-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[[(1S)-1-cyclopropylethyl…

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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)	2.12	7.22	-95.01	3	5	2	56	297.443	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.24	-39.22	2	5	1	55	296.435	10	↓ MOL2 SDF SMILES Flexibase

52545376

Analogs

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Popular Name: N-[[5-[[[(1R)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[[(1R)-1-cyclopropylethyl…

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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)	2.12	6.99	-89.29	3	5	2	56	297.443	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.04	-41.41	2	5	1	55	296.435	10	↓ MOL2 SDF SMILES Flexibase

52545391

Analogs

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Popular Name: (1S)-N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-1-cyclopropyl-N-(2-methoxyethyl)ethanamine (1S)-N-[[3-(aminomethyl)isoxazol…

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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)	1.07	3.98	-101.58	4	5	2	67	255.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	1.59	-6.12	2	5	0	65	253.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2	-47.74	3	5	1	66	254.354	8	↓ MOL2 SDF SMILES Flexibase

52545392

Analogs

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Popular Name: (1R)-N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-1-cyclopropyl-N-(2-methoxyethyl)ethanamine (1R)-N-[[3-(aminomethyl)isoxazol…

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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)	1.07	3.73	-95.87	4	5	2	67	255.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	1.39	-8.09	2	5	0	65	253.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	1.79	-50.14	3	5	1	66	254.354	8	↓ MOL2 SDF SMILES Flexibase

68948639

Analogs

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Popular Name: N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-N-(cyclopropylmethyl)ethanamine N-[[3-(aminomethyl)isoxazol-5-yl…

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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)	1.13	4.54	-99.68	4	4	2	58	211.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.14	-38.2	3	4	1	56	210.301	6	↓ MOL2 SDF SMILES Flexibase

68948661

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]ethanamine N-(cyclopropylmethyl)-N-[[3-(met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	6.42	-94.68	3	4	2	47	225.336	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.96	-40.02	2	4	1	42	224.328	7	↓ MOL2 SDF SMILES Flexibase

69263440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(ethyl)amino]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(ethyl)…

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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)	2.39	8.03	-96.01	3	4	2	47	253.39	9	↓ MOL2 SDF SMILES Flexibase

69263618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(ethyl)amino]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[cyclopropylmethyl(ethyl)…

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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)	1.88	7.28	-94.55	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.9	-37.95	2	4	1	42	238.355	8	↓ MOL2 SDF SMILES Flexibase

69263780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(ethyl)amino]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(ethyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	8.22	-92.09	3	4	2	47	267.417	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.99	-39.68	2	4	1	42	266.409	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222676
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 = 222676 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222676&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": "222676"        

    });
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