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52346559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(2-methyl-3-furyl)methanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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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)	0.08	4.5	-98.76	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52346560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(2-methyl-3-furyl)methanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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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)	0.08	4.59	-100.05	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52346598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1-(2-methyl-3-furyl)methanami N-methyl-N-[[(2S,5R)-5-(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)	1.05	6.35	-93.67	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52346599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1-(2-methyl-3-furyl)methanami N-methyl-N-[[(2R,5R)-5-(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)	1.05	6.47	-95.23	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52346600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-[[methyl-[(2-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)	1.08	7.18	-92.72	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52346601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-[[methyl-[(2-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)	1.08	7.49	-93.38	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52346602

Analogs

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Popular Name: N-[[(2S,5S)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-[[methyl-[(2-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)	1.08	7.16	-92.8	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52346603

Analogs

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Popular Name: N-[[(2R,5S)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-[[methyl-[(2-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)	1.08	7.11	-93.29	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52346604

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2S,5R)-5-[[methyl-[(2-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)	1.58	7.94	-94.3	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52346605

Analogs

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Popular Name: N-[[(2R,5R)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2R,5R)-5-[[methyl-[(2-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)	1.58	8.24	-95.04	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52346606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2S,5S)-5-[[methyl-[(2-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)	1.58	7.91	-94.44	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52346607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2R,5S)-5-[[methyl-[(2-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)	1.58	7.86	-94.9	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52346608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-a N-[[(2R,5S)-5-[[methyl-[(2-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)	1.73	7.74	-92.67	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52346609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-a N-[[(2R,5R)-5-[[methyl-[(2-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)	1.73	7.84	-94.08	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52346612

Analogs

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Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5S)-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)	2.24	8.15	-92.11	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52346613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5R)-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)	2.24	8.25	-93.65	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52346614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5S)-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)	1.83	8.65	-95.57	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52346615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5R)-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)	1.83	8.75	-97.2	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52510780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(methylaminomethyl)-3-furyl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[2-(methylaminomethyl)-3-fury…

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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)	1.24	6.24	-95.69	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase

52510782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(methylaminomethyl)-3-furyl]methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[2-(methylaminomethyl)-3-fury…

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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)	1.24	6.52	-99.36	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase

52510784

Analogs

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Popular Name: N-[[3-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[3-[[ethyl-[[(2S)-tetrahydrof…

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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)	1.61	7.11	-95.25	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase

52510786

Analogs

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Popular Name: N-[[3-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[3-[[ethyl-[[(2R)-tetrahydrof…

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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)	1.61	7.38	-100.71	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase

52510788

Analogs

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

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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	7.86	-96.94	3	4	2	43	282.428	9	↓ MOL2 SDF SMILES Flexibase

52510790

Analogs

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

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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	8.13	-102.57	3	4	2	43	282.428	9	↓ MOL2 SDF SMILES Flexibase

52510792

Analogs

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Popular Name: N-[[3-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[ethyl-[[(2S)-tetrahydrof…

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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)	1.91	7.63	-94.77	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52510794

Analogs

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Popular Name: N-[[3-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[ethyl-[[(2R)-tetrahydrof…

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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)	1.91	7.91	-99	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52510799

Analogs

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Popular Name: N-[[2-(aminomethyl)-3-furyl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[2-(aminomethyl)-3-furyl]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)	0.86	4.37	-101.5	4	4	2	54	240.347	6	↓ MOL2 SDF SMILES Flexibase

52510801

Analogs

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Popular Name: N-[[2-(aminomethyl)-3-furyl]methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[2-(aminomethyl)-3-furyl]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)	0.86	4.64	-105.14	4	4	2	54	240.347	6	↓ MOL2 SDF SMILES Flexibase

52510883

Analogs

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Popular Name: N-[[5-(aminomethyl)-2-methyl-3-furyl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[5-(aminomethyl)-2-methyl-3-f…

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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)	1.08	5.21	-92.97	4	4	2	54	254.374	6	↓ MOL2 SDF SMILES Flexibase

52510885

Analogs

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Popular Name: N-[[5-(aminomethyl)-2-methyl-3-furyl]methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[5-(aminomethyl)-2-methyl-3-f…

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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)	1.08	5.48	-94.94	4	4	2	54	254.374	6	↓ MOL2 SDF SMILES Flexibase

52511078

Analogs

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Popular Name: N-[[2-methyl-5-(methylaminomethyl)-3-furyl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[2-methyl-5-(methylaminomethy…

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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	7.09	-88.1	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52511079

Analogs

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Popular Name: N-[[2-methyl-5-(methylaminomethyl)-3-furyl]methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[2-methyl-5-(methylaminomethy…

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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	7.36	-89.93	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52511081

Analogs

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Popular Name: N-[[4-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5-methyl-2-furyl]methyl]ethanamine N-[[4-[[ethyl-[[(2S)-tetrahydrof…

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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)	1.83	7.95	-87.69	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52511085

Analogs

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Popular Name: N-[[4-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5-methyl-2-furyl]methyl]ethanamine N-[[4-[[ethyl-[[(2R)-tetrahydrof…

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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)	1.83	7.62	-87.32	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52511089

Analogs

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Popular Name: N-[[4-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5-methyl-2-furyl]methyl]propan-1-amin N-[[4-[[ethyl-[[(2S)-tetrahydrof…

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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	8.7	-89.17	3	4	2	43	296.455	9	↓ MOL2 SDF SMILES Flexibase

52511090

Analogs

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Popular Name: N-[[4-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5-methyl-2-furyl]methyl]propan-1-amin N-[[4-[[ethyl-[[(2R)-tetrahydrof…

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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	8.37	-88.81	3	4	2	43	296.455	9	↓ MOL2 SDF SMILES Flexibase

52511093

Analogs

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Popular Name: N-[[4-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5-methyl-2-furyl]methyl]propan-2-amin N-[[4-[[ethyl-[[(2S)-tetrahydrof…

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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	8.47	-87.2	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52511095

Analogs

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Popular Name: N-[[4-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5-methyl-2-furyl]methyl]propan-2-amin N-[[4-[[ethyl-[[(2R)-tetrahydrof…

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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	8.16	-86.76	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52511127

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.36	8.55	-97.44	3	4	2	43	296.455	9	↓ MOL2 SDF SMILES Flexibase

52511130

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.36	8.82	-102.13	3	4	2	43	296.455	9	↓ MOL2 SDF SMILES Flexibase

52511132

Analogs

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Popular Name: N-[[3-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]-2-methyl-propan-2-ami N-[[3-[[ethyl-[[(2S)-tetrahydrof…

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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)	2.42	8.17	-92.81	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52511134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]-2-methyl-propan-2-ami N-[[3-[[ethyl-[[(2R)-tetrahydrof…

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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)	2.42	8.31	-96.47	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52540919

Analogs

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Popular Name: N-methyl-1-[3-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[3-[[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)	0.86	5.73	-99.43	3	4	2	43	240.347	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	3.14	-31.97	2	4	1	42	239.339	6	↓ MOL2 SDF SMILES Flexibase

52540920

Analogs

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Popular Name: N-methyl-1-[3-[[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[3-[[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)	0.86	5.99	-106.16	3	4	2	43	240.347	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.3	-36.48	2	4	1	42	239.339	6	↓ MOL2 SDF SMILES Flexibase

52540921

Analogs

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Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[3-[[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)	1.24	6.58	-99.22	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	3.98	-30.79	2	4	1	42	253.366	7	↓ MOL2 SDF SMILES Flexibase

52540922

Analogs

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Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[3-[[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)	1.24	6.85	-106.09	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.16	-35.52	2	4	1	42	253.366	7	↓ MOL2 SDF SMILES Flexibase

52540923

Analogs

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Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[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	7.33	-100.9	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.72	-31.12	2	4	1	42	267.393	8	↓ MOL2 SDF SMILES Flexibase

52540924

Analogs

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Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[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	7.61	-108.08	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.91	-35.95	2	4	1	42	267.393	8	↓ MOL2 SDF SMILES Flexibase

52540925

Analogs

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Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[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)	1.53	7.09	-98.49	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	5.02	-29.07	2	4	1	42	267.393	7	↓ MOL2 SDF SMILES Flexibase

52540926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[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)	1.53	7.37	-105.69	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	5.66	-33.63	2	4	1	42	267.393	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222887
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 = 222887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222887&filter.purchasability=annotated

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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": "222887"        

    });
</script>

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