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52507259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]ethanamine N-[[2-[[methyl-[[(2S)-tetrahydro…

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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	7.21	-102.63	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.94	-39.29	2	4	1	42	267.393	7	↓ MOL2 SDF SMILES Flexibase

52507261

Analogs

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Popular Name: N-[[2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]ethanamine N-[[2-[[methyl-[[(2R)-tetrahydro…

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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	7.31	-102	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.93	-36.16	2	4	1	42	267.393	7	↓ MOL2 SDF SMILES Flexibase

52507263

Analogs

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Popular Name: N-[[2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-amine N-[[2-[[methyl-[[(2S)-tetrahydro…

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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)	2.24	7.96	-104.43	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-amine N-[[2-[[methyl-[[(2R)-tetrahydro…

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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)	2.24	8.07	-103.88	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-ami 2-methyl-N-[[2-[[methyl-[[(2S)-t…

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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)	2.49	8.64	-104.56	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-ami 2-methyl-N-[[2-[[methyl-[[(2R)-t…

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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)	2.49	8.74	-104.33	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507282

Analogs

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Popular Name: N-methyl-1-[5-methyl-4-(methylaminomethyl)-2-furyl]-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine N-methyl-1-[5-methyl-4-(methylam…

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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)	1.59	7.17	-91.43	3	4	2	43	268.401	6	↓ MOL2 SDF SMILES Flexibase

52507284

Analogs

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Popular Name: N-methyl-1-[5-methyl-4-(methylaminomethyl)-2-furyl]-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine N-methyl-1-[5-methyl-4-(methylam…

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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)	1.59	7.29	-88.48	3	4	2	43	268.401	6	↓ MOL2 SDF SMILES Flexibase

52507285

Analogs

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Popular Name: N-[[2-methyl-5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]ethanamine N-[[2-methyl-5-[[methyl-[[(2S)-t…

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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)	1.96	8.02	-91.23	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507287

Analogs

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Popular Name: N-[[2-methyl-5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]ethanamine N-[[2-methyl-5-[[methyl-[[(2R)-t…

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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)	1.96	8.15	-88.18	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507289

Analogs

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Popular Name: N-[[2-methyl-5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-ami N-[[2-methyl-5-[[methyl-[[(2S)-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	8.77	-92.79	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-ami N-[[2-methyl-5-[[methyl-[[(2R)-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	8.88	-89.69	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-2-ami N-[[2-methyl-5-[[methyl-[[(2S)-t…

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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)	2.26	8.55	-90.15	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507295

Analogs

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Popular Name: N-[[2-methyl-5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-2-ami N-[[2-methyl-5-[[methyl-[[(2R)-t…

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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)	2.26	8.67	-87.21	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507300

Analogs

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Popular Name: N-methyl-1-[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[5-[[methyl-[[(2S)-te…

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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	6.51	-88.47	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52507303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[5-[[methyl-[[(2R)-te…

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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	6.54	-88.14	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52507305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[5-[[methyl-[[(2S)-tetrahydro…

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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)	2.05	7.37	-88.31	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52507308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[5-[[methyl-[[(2R)-tetrahydro…

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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)	2.05	7.4	-87.94	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52507309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-amine N-[[5-[[methyl-[[(2S)-tetrahydro…

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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)	2.55	8.12	-89.63	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-amine N-[[5-[[methyl-[[(2R)-tetrahydro…

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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)	2.55	8.15	-89.35	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507313

Analogs

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Popular Name: N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[5-[[methyl-[[(2S)-tetrahydro…

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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)	2.35	7.89	-87.28	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[5-[[methyl-[[(2R)-tetrahydro…

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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)	2.35	7.92	-86.97	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-ami 2-methyl-N-[[5-[[methyl-[[(2S)-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	8.32	-85.96	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-ami 2-methyl-N-[[5-[[methyl-[[(2R)-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	8.35	-85.7	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507327

Analogs

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Popular Name: 2-methyl-N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-ami 2-methyl-N-[[5-[[methyl-[[(2S)-t…

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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	8.81	-90.16	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507329

Analogs

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Popular Name: 2-methyl-N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-ami 2-methyl-N-[[5-[[methyl-[[(2R)-t…

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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	8.84	-89.77	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507340

Analogs

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Popular Name: 1-[5-(aminomethyl)-2-furyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-[5-(aminomethyl)-2-furyl]-N-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)	1.30	4.65	-93.31	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52507342

Analogs

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Popular Name: 1-[5-(aminomethyl)-2-furyl]-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-[5-(aminomethyl)-2-furyl]-N-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)	1.30	4.67	-93.01	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52507344

Analogs

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Popular Name: 1-[4-(aminomethyl)-5-methyl-2-furyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-[4-(aminomethyl)-5-methyl-2-fu…

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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)	1.21	5.3	-96.3	4	4	2	54	254.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	4.9	-34.46	3	4	1	53	253.366	5	↓ MOL2 SDF SMILES Flexibase

52507346

Analogs

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Popular Name: 1-[4-(aminomethyl)-5-methyl-2-furyl]-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-[4-(aminomethyl)-5-methyl-2-fu…

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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)	1.21	5.32	-95.82	4	4	2	54	254.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	4.93	-33.98	3	4	1	53	253.366	5	↓ MOL2 SDF SMILES Flexibase

52507348

Analogs

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Popular Name: 1-[3-(aminomethyl)-2-furyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-[3-(aminomethyl)-2-furyl]-N-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)	0.99	4.17	-112.56	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.77	-36.33	3	4	1	53	239.339	5	↓ MOL2 SDF SMILES Flexibase

52507350

Analogs

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Popular Name: 1-[3-(aminomethyl)-2-furyl]-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-[3-(aminomethyl)-2-furyl]-N-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)	0.99	4.58	-107.61	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.16	-35.19	3	4	1	53	239.339	5	↓ MOL2 SDF SMILES Flexibase

52507442

Analogs

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Popular Name: [3-methyl-5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine [3-methyl-5-[[methyl-[[(2S)-tetr…

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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	5.35	-94.42	4	4	2	54	254.374	5	↓ MOL2 SDF SMILES Flexibase

52507444

Analogs

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Popular Name: [3-methyl-5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine [3-methyl-5-[[methyl-[[(2R)-tetr…

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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	5.28	-93.03	4	4	2	54	254.374	5	↓ MOL2 SDF SMILES Flexibase

52507474

Analogs

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Popular Name: 1-[4-(aminomethyl)-2-furyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-[4-(aminomethyl)-2-furyl]-N-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)	0.99	4.47	-94.45	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.07	-35.58	3	4	1	53	239.339	5	↓ MOL2 SDF SMILES Flexibase

52507475

Analogs

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Popular Name: 1-[4-(aminomethyl)-2-furyl]-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-[4-(aminomethyl)-2-furyl]-N-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)	0.99	4.5	-94.13	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.1	-35.11	3	4	1	53	239.339	5	↓ MOL2 SDF SMILES Flexibase

52507479

Analogs

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Popular Name: N-methyl-1-[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methanamine N-methyl-1-[5-[[methyl-[[(2S)-te…

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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)	1.36	6.43	-89.16	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52507482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methanamine N-methyl-1-[5-[[methyl-[[(2R)-te…

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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)	1.36	6.37	-91.41	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52507486

Analogs

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Popular Name: N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]ethanamine N-[[5-[[methyl-[[(2S)-tetrahydro…

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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	7.3	-88.92	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52507489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]ethanamine N-[[5-[[methyl-[[(2R)-tetrahydro…

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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	7.23	-91.21	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52507491

Analogs

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

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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)	2.24	8.04	-90.49	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507494

Analogs

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

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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)	2.24	7.98	-92.75	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507497

Analogs

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Popular Name: N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-2-amine N-[[5-[[methyl-[[(2S)-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	7.82	-88.3	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-2-amine N-[[5-[[methyl-[[(2R)-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	7.75	-90.65	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507504

Analogs

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Popular Name: 2-methyl-N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-2-ami 2-methyl-N-[[5-[[methyl-[[(2S)-t…

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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)	2.55	8.23	-87.29	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-2-ami 2-methyl-N-[[5-[[methyl-[[(2R)-t…

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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)	2.55	8.18	-89.72	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-ami 2-methyl-N-[[5-[[methyl-[[(2S)-t…

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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)	2.49	8.73	-91.12	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507511

Analogs

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Popular Name: 2-methyl-N-[[5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-3-furyl]methyl]propan-1-ami 2-methyl-N-[[5-[[methyl-[[(2R)-t…

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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)	2.49	8.68	-93.39	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-methyl-5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[3-methyl-5-[[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)	2.05	7.22	-89.21	3	4	2	43	268.401	6	↓ MOL2 SDF SMILES Flexibase

52507811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-methyl-5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[3-methyl-5-[[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)	2.05	7.16	-87.97	3	4	2	43	268.401	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 176950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "176950"        

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