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ZINC Item

Suppliers, Protomers, & Similar Substances

52482498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]-N-methyl-methanamine 1-[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	2.66	8.62	-103.99	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]-N-methyl-methanamine 1-[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	2.66	8.58	-99.93	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.03	9.49	-104.16	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.03	9.45	-99.77	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.54	10.24	-106.1	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.54	10.21	-101.65	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.33	10.02	-101.87	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.33	9.69	-97.11	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methyl-3-furyl]-N-methyl-met 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	2.88	9.48	-89.02	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methyl-3-furyl]-N-methyl-met 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	2.88	8.92	-90.52	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methyl-3-furyl]methyl]ethan N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.26	10.33	-88.78	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methyl-3-furyl]methyl]ethan N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.26	10.45	-86.87	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]-N-methyl-methanamine 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	2.97	8.81	-88.06	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]-N-methyl-methanamine 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	2.97	8.93	-86.97	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.35	9.67	-88.01	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.35	9.8	-86.85	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]propan-1-amine N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.85	10.43	-89.42	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]propan-1-amine N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.85	10.55	-88.3	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]propan-2-amine N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.64	10.2	-87	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]propan-2-amine N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.64	10.32	-85.84	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.60	6.94	-93.06	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.60	7.06	-92.07	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methyl-3-furyl]methanamine [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.51	7.6	-93.92	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methyl-3-furyl]methanamine [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.51	7.72	-91.97	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.28	6.74	-109.97	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	6.35	-32.02	3	3	1	44	249.378	3	↓ MOL2 SDF SMILES Flexibase

52482529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.28	5.89	-110.52	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.5	-32.71	3	3	1	44	249.378	3	↓ MOL2 SDF SMILES Flexibase

52482558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methyl-2-furyl]methanamine [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.97	7.56	-93.26	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methyl-2-furyl]methanamine [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.97	7.68	-92.22	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.28	6.78	-92.39	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482573

Analogs

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Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a…

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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)	2.28	6.22	-93.53	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482574

Analogs

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Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]-N-methyl-methanamine 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	2.66	8.65	-89.71	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]-N-methyl-methanamine 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	2.66	8.77	-87.88	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482576

Analogs

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Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.03	9.51	-89.52	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.03	8.96	-91.02	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482578

Analogs

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Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.54	10.26	-91.18	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482579

Analogs

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Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.54	10.38	-89.25	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482580

Analogs

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Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.33	10.03	-88.97	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482581

Analogs

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Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.33	9.49	-90.5	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methyl-2-furyl]-N-methyl-met 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.35	9.44	-88.02	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methyl-2-furyl]-N-methyl-met 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.35	9.56	-87	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methyl-2-furyl]methyl]ethan N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.72	10.29	-87.92	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methyl-2-furyl]methyl]ethan N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.72	10.42	-86.78	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243251
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 = 243251 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243251&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": "243251"        

    });
</script>

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