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ZINC Item

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52481208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine 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)	-0.12	2.67	-96.1	4	4	2	51	230.352	4	↓ MOL2 SDF SMILES Flexibase

52481209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine 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)	-0.12	2.73	-96.99	4	4	2	51	230.352	4	↓ MOL2 SDF SMILES Flexibase

52481250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine N-methyl-N-[[(2R,5S)-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)	0.86	4.53	-91.63	3	4	2	40	244.379	5	↓ MOL2 SDF SMILES Flexibase

52481251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine 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)	0.86	4.62	-92.19	3	4	2	40	244.379	5	↓ MOL2 SDF SMILES Flexibase

52481252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine N-methyl-N-[[(2S,5S)-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)	0.86	4.87	-93.6	3	4	2	40	244.379	5	↓ MOL2 SDF SMILES Flexibase

52481253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine 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)	0.86	4.82	-93.98	3	4	2	40	244.379	5	↓ MOL2 SDF SMILES Flexibase

52481254

Analogs

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Popular Name: N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5S)-5-(ethylaminomethyl)…

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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)	0.89	5.39	-91.48	3	4	2	40	258.406	6	↓ MOL2 SDF SMILES Flexibase

52481255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5R)-5-(ethylaminomethyl)…

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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)	0.89	5.47	-91.84	3	4	2	40	258.406	6	↓ MOL2 SDF SMILES Flexibase

52481256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5S)-5-(ethylaminomethyl)…

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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)	0.89	5.72	-93.43	3	4	2	40	258.406	6	↓ MOL2 SDF SMILES Flexibase

52481257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5R)-5-(ethylaminomethyl)…

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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)	0.89	5.67	-93.61	3	4	2	40	258.406	6	↓ MOL2 SDF SMILES Flexibase

52481258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine N-methyl-N-[[(2R,5S)-5-(propylam…

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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)	1.39	6.14	-93.01	3	4	2	40	272.433	7	↓ MOL2 SDF SMILES Flexibase

52481259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine N-methyl-N-[[(2R,5R)-5-(propylam…

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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)	1.39	6.22	-93.49	3	4	2	40	272.433	7	↓ MOL2 SDF SMILES Flexibase

52481260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine N-methyl-N-[[(2S,5S)-5-(propylam…

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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)	1.39	6.47	-95.07	3	4	2	40	272.433	7	↓ MOL2 SDF SMILES Flexibase

52481261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine N-methyl-N-[[(2S,5R)-5-(propylam…

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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)	1.39	6.43	-95.28	3	4	2	40	272.433	7	↓ MOL2 SDF SMILES Flexibase

52481262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5S)-5-[(isopropylamino)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)	1.54	5.92	-90.69	3	4	2	40	272.433	6	↓ MOL2 SDF SMILES Flexibase

52481263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5R)-5-[(isopropylamino)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)	1.54	6	-91.36	3	4	2	40	272.433	6	↓ MOL2 SDF SMILES Flexibase

52481264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5S)-5-[(isopropylamino)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)	1.54	6.23	-92.68	3	4	2	40	272.433	6	↓ MOL2 SDF SMILES Flexibase

52481265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5R)-5-[(isopropylamino)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)	1.54	6.2	-93.15	3	4	2	40	272.433	6	↓ MOL2 SDF SMILES Flexibase

52481268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5S)-5-[(tert-butylamino)…

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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	6.34	-90.05	3	4	2	40	286.46	6	↓ MOL2 SDF SMILES Flexibase

52481269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5R)-5-[(tert-butylamino)…

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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	6.43	-90.62	3	4	2	40	286.46	6	↓ MOL2 SDF SMILES Flexibase

52481270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5S)-5-[(tert-butylamino)…

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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	6.66	-92.17	3	4	2	40	286.46	6	↓ MOL2 SDF SMILES Flexibase

52481271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5R)-5-[(tert-butylamino)…

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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	6.62	-92.37	3	4	2	40	286.46	6	↓ MOL2 SDF SMILES Flexibase

52481272

Analogs

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Popular Name: N-[[(2R,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5S)-5-[(isobutylamino)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)	1.64	6.83	-93.51	3	4	2	40	286.46	7	↓ MOL2 SDF SMILES Flexibase

52481273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2R,5R)-5-[(isobutylamino)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)	1.64	6.91	-94.14	3	4	2	40	286.46	7	↓ MOL2 SDF SMILES Flexibase

52481274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5S)-5-[(isobutylamino)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)	1.64	7.17	-95.61	3	4	2	40	286.46	7	↓ MOL2 SDF SMILES Flexibase

52481275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[(2S,5R)-5-[(isobutylamino)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)	1.64	7.11	-95.98	3	4	2	40	286.46	7	↓ MOL2 SDF SMILES Flexibase

69858667

Analogs

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Popular Name: (2R,4R)-2-propyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-propyl-N-[[(2S)-tetrah…

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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)	2.27	4.97	-36.7	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	3.72	-3.46	1	3	0	30	227.348	5	↓ MOL2 SDF SMILES Flexibase

69858669

Analogs

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Popular Name: (2S,4R)-2-propyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-propyl-N-[[(2S)-tetrah…

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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)	2.27	5.14	-36.15	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4	-3.23	1	3	0	30	227.348	5	↓ MOL2 SDF SMILES Flexibase

69858672

Analogs

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Popular Name: (2R,4S)-2-propyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-propyl-N-[[(2S)-tetrah…

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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)	2.27	5.14	-37.04	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4.19	-3.41	1	3	0	30	227.348	5	↓ MOL2 SDF SMILES Flexibase

69858676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-propyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-propyl-N-[[(2S)-tetrah…

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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)	2.27	4.97	-37.33	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	3.71	-3.98	1	3	0	30	227.348	5	↓ MOL2 SDF SMILES Flexibase

69858679

Analogs

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Popular Name: (2R,4R)-2-ethyl-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-ethyl-2-methyl-N-[[(2S…

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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)	2.16	4.41	-36.84	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	3.19	-3.5	1	3	0	30	227.348	4	↓ MOL2 SDF SMILES Flexibase

69858684

Analogs

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Popular Name: (2S,4R)-2-ethyl-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-ethyl-2-methyl-N-[[(2S…

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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)	2.16	4.43	-36.99	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	3.2	-3.38	1	3	0	30	227.348	4	↓ MOL2 SDF SMILES Flexibase

69858687

Analogs

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Popular Name: (2R,4S)-2-ethyl-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-ethyl-2-methyl-N-[[(2S…

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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)	2.16	4.4	-37.66	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	3.14	-4.02	1	3	0	30	227.348	4	↓ MOL2 SDF SMILES Flexibase

69858689

Analogs

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Popular Name: (2S,4S)-2-ethyl-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-ethyl-2-methyl-N-[[(2S…

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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)	2.16	4.46	-37.49	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	3.21	-4.05	1	3	0	30	227.348	4	↓ MOL2 SDF SMILES Flexibase

69858691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,2-dimethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (4R)-2,2-dimethyl-N-[[(2S)-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)	1.66	3.74	-36.85	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	2.51	-3.62	1	3	0	30	213.321	3	↓ MOL2 SDF SMILES Flexibase

69858692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,2-dimethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (4S)-2,2-dimethyl-N-[[(2S)-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)	1.66	3.74	-37.41	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	2.49	-4.17	1	3	0	30	213.321	3	↓ MOL2 SDF SMILES Flexibase

69858694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,2-dimethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (4R)-2,2-dimethyl-N-[[(2R)-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)	1.66	3.77	-37.57	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	2.63	-2.96	1	3	0	30	213.321	3	↓ MOL2 SDF SMILES Flexibase

69858697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,2-dimethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (4S)-2,2-dimethyl-N-[[(2R)-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)	1.66	3.77	-36.84	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	2.6	-3.06	1	3	0	30	213.321	3	↓ MOL2 SDF SMILES Flexibase

69858700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-ethyl-N-[[(2S)-tetrahy…

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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)	1.71	4.19	-36.64	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	2.95	-3.5	1	3	0	30	213.321	4	↓ MOL2 SDF SMILES Flexibase

69858704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-ethyl-N-[[(2S)-tetrahy…

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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)	1.71	4.38	-36.02	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.22	-3.29	1	3	0	30	213.321	4	↓ MOL2 SDF SMILES Flexibase

69858708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-ethyl-N-[[(2S)-tetrahy…

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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)	1.71	4.37	-36.95	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.41	-3.52	1	3	0	30	213.321	4	↓ MOL2 SDF SMILES Flexibase

69858710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-ethyl-N-[[(2S)-tetrahy…

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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)	1.71	4.19	-37.29	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	2.93	-4.05	1	3	0	30	213.321	4	↓ MOL2 SDF SMILES Flexibase

69858714

Analogs

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Popular Name: (2R,4R)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-methyl-N-[[(2S)-tetrah…

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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	3.37	-36.51	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	2.12	-3.68	1	3	0	30	199.294	3	↓ MOL2 SDF SMILES Flexibase

69858717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-methyl-N-[[(2S)-tetrah…

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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	3.09	-36.32	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	1.87	-3.57	1	3	0	30	199.294	3	↓ MOL2 SDF SMILES Flexibase

69858721

Analogs

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Popular Name: (2R,4S)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-methyl-N-[[(2S)-tetrah…

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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	3.09	-36.87	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	1.84	-4.11	1	3	0	30	199.294	3	↓ MOL2 SDF SMILES Flexibase

69858723

Analogs

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Popular Name: (2S,4S)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-methyl-N-[[(2S)-tetrah…

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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	3.37	-37.17	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	2.11	-4.19	1	3	0	30	199.294	3	↓ MOL2 SDF SMILES Flexibase

69858728

Analogs

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Popular Name: (2S,4R)-2-isopropyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-isopropyl-N-[[(2S)-tet…

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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	4.72	-36.91	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.48	-3.39	1	3	0	30	227.348	4	↓ MOL2 SDF SMILES Flexibase

69858732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-isopropyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-isopropyl-N-[[(2S)-tet…

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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	4.96	-36.2	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.83	-3.06	1	3	0	30	227.348	4	↓ MOL2 SDF SMILES Flexibase

69858735

Analogs

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Popular Name: (2S,4S)-2-isopropyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-isopropyl-N-[[(2S)-tet…

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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	4.9	-37.13	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.92	-3.4	1	3	0	30	227.348	4	↓ MOL2 SDF SMILES Flexibase

69858738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-isopropyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-isopropyl-N-[[(2S)-tet…

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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	4.79	-37.45	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.53	-3.72	1	3	0	30	227.348	4	↓ 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 = 242868 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=242868&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', {
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