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ZINC Item

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62036000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[3-methoxypropyl(methyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[3-methoxypropyl(methyl)a…

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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)	0.88	5.49	-98.84	3	5	2	56	255.362	9	↓ MOL2 SDF SMILES Flexibase

52372695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl-[(1S)-1-methylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[butyl-[(1S)-1-methylprop…

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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)	3.27	8.75	-91.58	3	4	2	47	281.444	10	↓ MOL2 SDF SMILES Flexibase

52372696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl-[(1R)-1-methylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[butyl-[(1R)-1-methylprop…

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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)	3.27	8.77	-95.34	3	4	2	47	281.444	10	↓ MOL2 SDF SMILES Flexibase

52376514

Analogs

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Popular Name: N-[[5-[(diallylamino)methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[(diallylamino)methyl]isox…

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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)	1.92	7.53	-92.76	3	4	2	47	249.358	9	↓ MOL2 SDF SMILES Flexibase

52378243

Analogs

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Popular Name: N-[[5-(diethylaminomethyl)isoxazol-3-yl]methyl]cyclopropanamine N-[[5-(diethylaminomethyl)isoxaz…

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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)	1.38	6.43	-91.92	3	4	2	47	225.336	7	↓ MOL2 SDF SMILES Flexibase

52416770

Analogs

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Popular Name: N-[[5-[(dipropylamino)methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[(dipropylamino)methyl]iso…

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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	7.94	-94.1	3	4	2	47	253.39	9	↓ MOL2 SDF SMILES Flexibase

52417964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl(methyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[butyl(methyl)amino]methy…

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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)	2.07	7.21	-96.25	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase

52418758

Analogs

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Popular Name: N-[[5-[[butyl(ethyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[butyl(ethyl)amino]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)	2.44	7.96	-93.89	3	4	2	47	253.39	9	↓ MOL2 SDF SMILES Flexibase

52419582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[isopropyl(methyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[isopropyl(methyl)amino]m…

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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)	1.30	6.27	-91.55	3	4	2	47	225.336	6	↓ MOL2 SDF SMILES Flexibase

52422735

Analogs

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Popular Name: N-[[5-(dimethylaminomethyl)isoxazol-3-yl]methyl]cyclopropanamine N-[[5-(dimethylaminomethyl)isoxa…

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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)	0.63	5.01	-93.73	3	4	2	47	197.282	5	↓ MOL2 SDF SMILES Flexibase

52423383

Analogs

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Popular Name: N-[[5-[[ethyl(2-methylallyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl(2-methylallyl)amin…

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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)	2.20	7.54	-90.57	3	4	2	47	251.374	8	↓ MOL2 SDF SMILES Flexibase

52443575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(dibutylamino)methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[(dibutylamino)methyl]isox…

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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)	3.50	9.5	-95.99	3	4	2	47	281.444	11	↓ MOL2 SDF SMILES Flexibase

52444120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(1R)-1-methylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(1R)-1-methylpro…

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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	6.77	-92.91	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52444121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(1S)-1-methylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(1S)-1-methylpro…

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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	6.85	-91.42	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52444490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl(propyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl(propyl)amino]meth…

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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	6.43	-95.14	3	4	2	47	225.336	7	↓ MOL2 SDF SMILES Flexibase

52446069

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.00	5.69	-93.83	3	4	2	47	211.309	6	↓ MOL2 SDF SMILES Flexibase

52446784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[ethyl(isopropyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl(isopropyl)amino]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)	1.68	6.55	-89.43	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52448331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[ethyl(propyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl(propyl)amino]methy…

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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	7.19	-93.09	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase

52449673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[ethyl(isobutyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl(isobutyl)amino]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)	2.13	7.86	-92.85	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52450351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[isopropyl(propyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[isopropyl(propyl)amino]m…

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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	7.3	-90.4	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52451153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[ethyl-[(1R)-1-methylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl-[(1R)-1-methylprop…

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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)	2.21	7.47	-91.74	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52451155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[ethyl-[(1S)-1-methylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl-[(1S)-1-methylprop…

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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)	2.21	7.5	-90.51	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52452639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[isobutyl(methyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[isobutyl(methyl)amino]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)	1.75	7.1	-95.8	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52454096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(2R)-2-methylbutyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(2R)-2-methylbut…

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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	7.85	-95.79	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52454098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(2S)-2-methylbutyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(2S)-2-methylbut…

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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	7.79	-96.82	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52454760

Analogs

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Popular Name: N-[[5-[[methyl(pentyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl(pentyl)amino]meth…

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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	7.99	-96.88	3	4	2	47	253.39	9	↓ MOL2 SDF SMILES Flexibase

52478095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[1-ethylpropyl(methyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[1-ethylpropyl(methyl)ami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	7.3	-93.29	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52478487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1R)-1,2-dimethylpropyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[[(1R)-1,2-dimethylpropyl…

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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)	2.08	7.46	-92.55	3	4	2	47	253.39	7	↓ MOL2 SDF SMILES Flexibase

52478488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[[(1S)-1,2-dimethylpropyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[[(1S)-1,2-dimethylpropyl…

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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)	2.08	7.4	-94.63	3	4	2	47	253.39	7	↓ MOL2 SDF SMILES Flexibase

52480622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(1R)-1-methylbutyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(1R)-1-methylbut…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	7.54	-94.08	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52480623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(1S)-1-methylbutyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(1S)-1-methylbut…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	7.61	-92.68	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52483300

Analogs

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Popular Name: N-[[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl(2,2,2-trifluoroet…

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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)	1.55	6.05	-103.06	3	4	2	47	265.279	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	3.87	-44.28	2	4	1	46	264.271	7	↓ MOL2 SDF SMILES Flexibase

52484937

Analogs

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Popular Name: N-[[5-[(diisobutylamino)methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[(diisobutylamino)methyl]i…

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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)	2.87	9.3	-93.75	3	4	2	47	281.444	9	↓ MOL2 SDF SMILES Flexibase

52502820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[isopropyl(2,2,2-trifluoroethyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[isopropyl(2,2,2-trifluor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	6.67	-98.95	3	4	2	47	293.333	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.04	-43.78	2	4	1	46	292.325	8	↓ MOL2 SDF SMILES Flexibase

52503083

Analogs

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Popular Name: N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl(2,2,2-trifluoroeth…

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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)	1.93	6.8	-94.69	3	4	2	47	279.306	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	4.75	-38.71	2	4	1	46	278.298	8	↓ MOL2 SDF SMILES Flexibase

52504071

Analogs

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Popular Name: N-[[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[propyl(2,2,2-trifluoroet…

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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)	2.43	7.54	-95.49	3	4	2	47	293.333	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.45	-38.74	2	4	1	46	292.325	9	↓ MOL2 SDF SMILES Flexibase

52504419

Analogs

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Popular Name: N-[[5-[[methyl-[(1S)-1,2,2-trimethylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(1S)-1,2,2-trime…

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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)	2.66	7.68	-91.54	3	4	2	47	267.417	7	↓ MOL2 SDF SMILES Flexibase

52504421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(1R)-1,2,2-trimethylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[methyl-[(1R)-1,2,2-trime…

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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)	2.66	7.67	-94.82	3	4	2	47	267.417	7	↓ MOL2 SDF SMILES Flexibase

52504849

Analogs

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Popular Name: N-[[5-[[ethyl-[(1S)-2-methoxy-1-methyl-ethyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl-[(1S)-2-methoxy-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)	1.32	5.8	-89.83	3	5	2	56	269.389	9	↓ MOL2 SDF SMILES Flexibase

52504850

Analogs

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Popular Name: N-[[5-[[ethyl-[(1R)-2-methoxy-1-methyl-ethyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl-[(1R)-2-methoxy-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)	1.32	5.74	-90.85	3	5	2	56	269.389	9	↓ MOL2 SDF SMILES Flexibase

52508564

Analogs

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Popular Name: N-[[5-[[isobutyl(2-methoxyethyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[isobutyl(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)	1.74	7	-92.11	3	5	2	56	283.416	10	↓ MOL2 SDF SMILES Flexibase

52511600

Analogs

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Popular Name: N-[[5-[[[(1S)-2-methoxy-1-methyl-ethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[[(1S)-2-methoxy-1-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)	0.94	5.5	-90.86	3	5	2	56	255.362	8	↓ MOL2 SDF SMILES Flexibase

52511603

Analogs

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Popular Name: N-[[5-[[[(1R)-2-methoxy-1-methyl-ethyl]-methyl-amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[[(1R)-2-methoxy-1-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)	0.94	5.45	-94.9	3	5	2	56	255.362	8	↓ MOL2 SDF SMILES Flexibase

52540671

Analogs

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Popular Name: N-[[5-[[ethyl(2-ethylbutyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl(2-ethylbutyl)amino…

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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	-94.75	3	4	2	47	281.444	10	↓ MOL2 SDF SMILES Flexibase

52542701

Analogs

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Popular Name: N-[[5-[[ethyl(2-methoxyethyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[ethyl(2-methoxyethyl)ami…

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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)	0.99	5.59	-91.03	3	5	2	56	255.362	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	3.37	-38.73	2	5	1	55	254.354	9	↓ MOL2 SDF SMILES Flexibase

52543256

Analogs

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Popular Name: N-[[5-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[2-methoxyethyl(3-methoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	5.43	-94.36	3	6	2	66	299.415	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	3.24	-40.99	2	6	1	64	298.407	12	↓ MOL2 SDF SMILES Flexibase

52544199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(cyclopropylamino)methyl]isoxazol-5-yl]methyl]-N',N'-dimethyl-N-propyl-ethane-1,2-diamine N-[[3-[(cyclopropylamino)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)	1.54	5.99	-95.95	3	5	2	50	282.432	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.34	-83.36	3	5	2	50	282.432	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	8.46	-180.14	4	5	3	52	283.44	10	↓ MOL2 SDF SMILES Flexibase

52544796

Analogs

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Popular Name: N-[[5-[[isopropyl(pentyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[isopropyl(pentyl)amino]m…

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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	8.86	-91.96	3	4	2	47	281.444	10	↓ MOL2 SDF SMILES Flexibase

52545861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[isopentyl(methyl)amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[isopentyl(methyl)amino]m…

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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)	2.28	7.72	-97.2	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52547327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[2-methoxyethyl-[(1R)-1-methylpropyl]amino]methyl]isoxazol-3-yl]methyl]cyclopropanamine N-[[5-[[2-methoxyethyl-[(1R)-1-m…

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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	6.64	-95.08	3	5	2	56	283.416	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.28	-39.76	2	5	1	55	282.408	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16625
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 = 16625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16625&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": "16625"        

    });
</script>

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