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ZINC Item

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52453155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[3-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[3-(methylamino…

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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	6.4	-113.95	3	3	2	34	242.388	5	↓ MOL2 SDF SMILES Flexibase

52453157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[3-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[3-(methylamino…

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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	6.38	-113.09	3	3	2	34	242.388	5	↓ MOL2 SDF SMILES Flexibase

52453159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[3-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[3-(ethylaminomethyl)-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)	1.51	7.28	-114.14	3	3	2	34	256.415	6	↓ MOL2 SDF SMILES Flexibase

52453161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[3-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[3-(ethylaminomethyl)-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)	1.51	7.25	-113.49	3	3	2	34	256.415	6	↓ MOL2 SDF SMILES Flexibase

52453163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[3-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[3-(propylamino…

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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	8.03	-116.18	3	3	2	34	270.442	7	↓ MOL2 SDF SMILES Flexibase

52453165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[3-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[3-(propylamino…

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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	8	-115.37	3	3	2	34	270.442	7	↓ MOL2 SDF SMILES Flexibase

52453179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[3-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[3-[(isobutylamino)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)	2.25	8.73	-117.54	3	3	2	34	284.469	7	↓ MOL2 SDF SMILES Flexibase

52453181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[3-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[3-[(isobutylamino)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)	2.25	8.7	-116.73	3	3	2	34	284.469	7	↓ MOL2 SDF SMILES Flexibase

52453183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[5-methyl-4-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[5-methyl-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)	1.35	7.65	-94.46	3	3	2	34	256.415	5	↓ MOL2 SDF SMILES Flexibase

52453185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[5-methyl-4-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[5-methyl-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)	1.35	7.51	-98.14	3	3	2	34	256.415	5	↓ MOL2 SDF SMILES Flexibase

52453187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-(ethylaminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-(ethylaminomethyl)-5-…

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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	8.5	-94.21	3	3	2	34	270.442	6	↓ MOL2 SDF SMILES Flexibase

52453188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-(ethylaminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-(ethylaminomethyl)-5-…

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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	8.37	-98.01	3	3	2	34	270.442	6	↓ MOL2 SDF SMILES Flexibase

52453190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[5-methyl-4-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[5-methyl-4-(pr…

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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	9.24	-95.72	3	3	2	34	284.469	7	↓ MOL2 SDF SMILES Flexibase

52453192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[5-methyl-4-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[5-methyl-4-(pr…

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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	9.12	-99.52	3	3	2	34	284.469	7	↓ MOL2 SDF SMILES Flexibase

52453194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-[(isopropylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-[(isopropylamino)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)	2.02	9.03	-93.43	3	3	2	34	284.469	6	↓ MOL2 SDF SMILES Flexibase

52453196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-[(isopropylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-[(isopropylamino)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)	2.02	8.89	-97.29	3	3	2	34	284.469	6	↓ MOL2 SDF SMILES Flexibase

52453202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-[(tert-butylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-[(tert-butylamino)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)	2.54	9.44	-92.41	3	3	2	34	298.496	6	↓ MOL2 SDF SMILES Flexibase

52453204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-[(tert-butylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-[(tert-butylamino)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)	2.54	9.3	-96.12	3	3	2	34	298.496	6	↓ MOL2 SDF SMILES Flexibase

52453206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-[(isobutylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-[(isobutylamino)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)	2.47	9.96	-96.19	3	3	2	34	298.496	7	↓ MOL2 SDF SMILES Flexibase

52453208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-[(isobutylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-[(isobutylamino)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)	2.47	9.82	-99.96	3	3	2	34	298.496	7	↓ MOL2 SDF SMILES Flexibase

52453210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[5-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[5-(methylamino…

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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)	1.44	6.88	-94.77	3	3	2	34	242.388	5	↓ MOL2 SDF SMILES Flexibase

52453212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[5-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[5-(methylamino…

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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)	1.44	6.96	-95.92	3	3	2	34	242.388	5	↓ MOL2 SDF SMILES Flexibase

52453214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-(ethylaminomethyl)-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)	1.82	7.73	-94.66	3	3	2	34	256.415	6	↓ MOL2 SDF SMILES Flexibase

52453216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-(ethylaminomethyl)-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)	1.82	7.82	-95.87	3	3	2	34	256.415	6	↓ MOL2 SDF SMILES Flexibase

52453219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[5-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[5-(propylamino…

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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	8.49	-96.14	3	3	2	34	270.442	7	↓ MOL2 SDF SMILES Flexibase

52453221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[5-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[5-(propylamino…

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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	8.57	-97.34	3	3	2	34	270.442	7	↓ MOL2 SDF SMILES Flexibase

52453222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-[(isopropylamino)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)	2.11	8.26	-93.7	3	3	2	34	270.442	6	↓ MOL2 SDF SMILES Flexibase

52453225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-[(isopropylamino)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)	2.11	8.33	-94.92	3	3	2	34	270.442	6	↓ MOL2 SDF SMILES Flexibase

52453232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-[(tert-butylamino)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)	2.63	8.68	-92.43	3	3	2	34	284.469	6	↓ MOL2 SDF SMILES Flexibase

52453234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-[(tert-butylamino)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)	2.63	8.76	-93.66	3	3	2	34	284.469	6	↓ MOL2 SDF SMILES Flexibase

52453236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-[(isobutylamino)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)	2.56	9.18	-96.58	3	3	2	34	284.469	7	↓ MOL2 SDF SMILES Flexibase

52453238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-[(isobutylamino)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)	2.56	9.27	-97.91	3	3	2	34	284.469	7	↓ MOL2 SDF SMILES Flexibase

52453256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-(aminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-(aminomethyl)-2-furyl…

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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	5.11	-99.92	4	3	2	45	228.361	4	↓ MOL2 SDF SMILES Flexibase

52453258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-(aminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-(aminomethyl)-2-furyl…

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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	5.08	-100.88	4	3	2	45	228.361	4	↓ MOL2 SDF SMILES Flexibase

52453259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-(aminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-(aminomethyl)-5-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)	0.98	5.67	-102.27	4	3	2	45	242.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	5.27	-39.11	3	3	1	44	241.38	4	↓ MOL2 SDF SMILES Flexibase

52453262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-(aminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-(aminomethyl)-5-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)	0.98	5.64	-102.99	4	3	2	45	242.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	5.24	-38.91	3	3	1	44	241.38	4	↓ MOL2 SDF SMILES Flexibase

52453264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[3-(aminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[3-(aminomethyl)-2-furyl…

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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	4.54	-119.77	4	3	2	45	228.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	4.14	-41.01	3	3	1	44	227.353	4	↓ MOL2 SDF SMILES Flexibase

52453266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[3-(aminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[3-(aminomethyl)-2-furyl…

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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)	0.76	4.89	-117.98	4	3	2	45	228.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	4.5	-40.37	3	3	1	44	227.353	4	↓ MOL2 SDF SMILES Flexibase

52453418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-(aminomethyl)-4-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-(aminomethyl)-4-methy…

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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)	1.44	5.62	-99.78	4	3	2	45	242.388	4	↓ MOL2 SDF SMILES Flexibase

52453420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-(aminomethyl)-4-methyl-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-(aminomethyl)-4-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)	1.44	5.6	-99.64	4	3	2	45	242.388	4	↓ MOL2 SDF SMILES Flexibase

52453443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-(aminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-(aminomethyl)-2-furyl…

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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	4.95	-97.81	4	3	2	45	228.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	4.55	-39.23	3	3	1	44	227.353	4	↓ MOL2 SDF SMILES Flexibase

52453445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-(aminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-(aminomethyl)-2-furyl…

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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)	0.76	4.92	-99.89	4	3	2	45	228.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	4.52	-39.89	3	3	1	44	227.353	4	↓ MOL2 SDF SMILES Flexibase

52453447

Analogs

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Popular Name: (3R)-N-methyl-N-[[4-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[4-(methylamino…

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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	6.72	-97.9	3	3	2	34	242.388	5	↓ MOL2 SDF SMILES Flexibase

52453449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[4-(methylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[4-(methylamino…

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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	6.8	-97.06	3	3	2	34	242.388	5	↓ MOL2 SDF SMILES Flexibase

52453451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-(ethylaminomethyl)-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)	1.51	7.58	-97.76	3	3	2	34	256.415	6	↓ MOL2 SDF SMILES Flexibase

52453454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-(ethylaminomethyl)-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)	1.51	7.66	-96.9	3	3	2	34	256.415	6	↓ MOL2 SDF SMILES Flexibase

52453455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[4-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[4-(propylamino…

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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	8.33	-99.37	3	3	2	34	270.442	7	↓ MOL2 SDF SMILES Flexibase

52453457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[4-(propylaminomethyl)-2-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[4-(propylamino…

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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	8.41	-98.5	3	3	2	34	270.442	7	↓ MOL2 SDF SMILES Flexibase

52453459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[4-[(isopropylamino)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)	1.80	8.1	-97.27	3	3	2	34	270.442	6	↓ MOL2 SDF SMILES Flexibase

52453461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[4-[(isopropylamino)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)	1.80	8.18	-96.33	3	3	2	34	270.442	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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