ZINC 12

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)	1.15	5	-42.88	2	5	1	53	282.408	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.65	-7.08	1	5	0	48	281.4	8	↓ MOL2 SDF SMILES Flexibase

69990713

Analogs

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Popular Name: N-[[(3S)-3-[(1-isopropylpyrazol-3-yl)methyl]tetrahydrofuran-3-yl]methyl]-2-methoxy-ethanamine N-[[(3S)-3-[(1-isopropylpyrazol-…

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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)	1.15	5.34	-43.43	2	5	1	53	282.408	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.56	-5.81	1	5	0	48	281.4	8	↓ MOL2 SDF SMILES Flexibase

70325123

Analogs

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Popular Name: [(3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methanamine [(3R)-3-[[1-(1-ethylpropyl)pyraz…

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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	4.27	-46.43	3	4	1	55	252.382	6	↓ MOL2 SDF SMILES Flexibase

70325126

Analogs

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Popular Name: [(3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methanamine [(3S)-3-[[1-(1-ethylpropyl)pyraz…

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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	4.25	-45.65	3	4	1	55	252.382	6	↓ MOL2 SDF SMILES Flexibase

70325585

Analogs

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Popular Name: N-methyl-1-[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methanamine N-methyl-1-[(3R)-3-[[1-[(1R)-1-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	5.64	-43.78	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase

70325586

Analogs

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Popular Name: N-methyl-1-[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methanamine N-methyl-1-[(3R)-3-[[1-[(1S)-1-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	5.62	-43.77	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase

70325588

Analogs

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Popular Name: N-methyl-1-[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methanamine N-methyl-1-[(3S)-3-[[1-[(1R)-1-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	5.97	-44.31	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase

70325590

Analogs

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Popular Name: N-methyl-1-[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methanamine N-methyl-1-[(3S)-3-[[1-[(1S)-1-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	5.95	-44.35	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase

70325599

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethanamine N-[[(3R)-3-[[1-[(1R)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	6.5	-42.43	2	4	1	44	266.409	7	↓ MOL2 SDF SMILES Flexibase

70325601

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethanamine N-[[(3R)-3-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	6.48	-42.54	2	4	1	44	266.409	7	↓ MOL2 SDF SMILES Flexibase

70325603

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethanamine N-[[(3S)-3-[[1-[(1R)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	6.83	-43.36	2	4	1	44	266.409	7	↓ MOL2 SDF SMILES Flexibase

70325605

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethanamine N-[[(3S)-3-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	6.81	-43.4	2	4	1	44	266.409	7	↓ MOL2 SDF SMILES Flexibase

70325612

Analogs

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Popular Name: N-[[(3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-1-amine N-[[(3S)-3-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	8.3	-43.58	2	4	1	44	294.463	9	↓ MOL2 SDF SMILES Flexibase

70325615

Analogs

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Popular Name: N-[[(3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-1-amine N-[[(3R)-3-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	7.95	-42.86	2	4	1	44	294.463	9	↓ MOL2 SDF SMILES Flexibase

70325617

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-1-amine N-[[(3S)-3-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.58	-44.14	2	4	1	44	280.436	8	↓ MOL2 SDF SMILES Flexibase

70325619

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-1-amine N-[[(3R)-3-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.23	-43.32	2	4	1	44	280.436	8	↓ MOL2 SDF SMILES Flexibase

70325621

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-1-amine N-[[(3S)-3-[[1-[(1R)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.58	-44.14	2	4	1	44	280.436	8	↓ MOL2 SDF SMILES Flexibase

70325624

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-1-amine N-[[(3R)-3-[[1-[(1R)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.23	-43.29	2	4	1	44	280.436	8	↓ MOL2 SDF SMILES Flexibase

70325626

Analogs

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Popular Name: N-[[(3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-2-amine N-[[(3R)-3-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	7.72	-40.24	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325628

Analogs

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Popular Name: N-[[(3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-2-amine N-[[(3S)-3-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	8.07	-41.33	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325631

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-2-amine N-[[(3R)-3-[[1-[(1R)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.01	-40.68	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325633

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-2-amine N-[[(3R)-3-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7	-40.77	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325635

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-2-amine N-[[(3S)-3-[[1-[(1R)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.36	-41.83	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325637

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan-2-amine N-[[(3S)-3-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.34	-41.88	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325658

Analogs

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Popular Name: 2-methyl-N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3R)-3-[[1-[(1R)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	7.45	-39.12	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325660

Analogs

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Popular Name: 2-methyl-N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3R)-3-[[1-[(1S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	7.42	-39.2	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325662

Analogs

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Popular Name: 2-methyl-N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3S)-3-[[1-[(1R)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	7.78	-39.94	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325664

Analogs

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Popular Name: 2-methyl-N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3S)-3-[[1-[(1S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	7.75	-39.86	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325666

Analogs

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Popular Name: 2-methyl-N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3R)-3-[[1-[(1R)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	7.94	-43.03	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325668

Analogs

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Popular Name: 2-methyl-N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3R)-3-[[1-[(1S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	7.92	-43.04	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325671

Analogs

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Popular Name: 2-methyl-N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3S)-3-[[1-[(1R)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	8.28	-44.24	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325673

Analogs

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Popular Name: 2-methyl-N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]propan- 2-methyl-N-[[(3S)-3-[[1-[(1S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	8.25	-44.22	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325674

Analogs

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Popular Name: 2-methoxy-N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethana 2-methoxy-N-[[(3R)-3-[[1-[(1R)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	5.62	-42.87	2	5	1	53	296.435	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.28	-7.03	1	5	0	48	295.427	9	↓ MOL2 SDF SMILES Flexibase

70325677

Analogs

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Popular Name: 2-methoxy-N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethana 2-methoxy-N-[[(3R)-3-[[1-[(1S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	5.6	-42.82	2	5	1	53	296.435	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.25	-6.97	1	5	0	48	295.427	9	↓ MOL2 SDF SMILES Flexibase

70325679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethana 2-methoxy-N-[[(3S)-3-[[1-[(1R)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	5.96	-43.24	2	5	1	53	296.435	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.16	-6.23	1	5	0	48	295.427	9	↓ MOL2 SDF SMILES Flexibase

70325681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydrofuran-3-yl]methyl]ethana 2-methoxy-N-[[(3S)-3-[[1-[(1S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	5.94	-43.29	2	5	1	53	296.435	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.2	-6.3	1	5	0	48	295.427	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513191
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 = 513191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513191&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "513191"        

    });
</script>

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