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ZINC Item

Suppliers, Protomers, & Similar Substances

52482254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]-N-methyl-methanami 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)	2.77	8.64	-108.25	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]-N-methyl-methanami 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)	2.77	8.34	-108.45	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.15	8.85	-108.01	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.15	9.21	-108.61	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]methyl]propan-2-am 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)	3.44	9.36	-107.46	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]methyl]propan-2-am 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)	3.44	9.72	-108.08	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-methyl-3-furyl]-N-methyl- 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)	2.99	9.5	-91.69	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-methyl-3-furyl]-N-methyl- 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)	2.99	9.5	-92.97	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-methyl-3-furyl]methyl]et 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)	3.37	10.35	-91.54	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-methyl-3-furyl]methyl]et 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)	3.37	10.35	-92.89	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-furyl]-N-methyl-methanami 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)	3.08	8.84	-90.99	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-furyl]-N-methyl-methanami 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)	3.08	8.84	-91.01	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.46	9.7	-90.85	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.46	9.7	-90.89	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-furyl]methyl]propan-1-am 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)	3.96	10.45	-92.28	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-furyl]methyl]propan-1-am 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)	3.96	10.45	-92.31	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-furyl]methyl]propan-2-am 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)	3.75	10.21	-89.88	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-furyl]methyl]propan-2-am 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)	3.75	10.21	-89.9	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	2.71	6.97	-95.94	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	2.71	6.97	-95.95	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	2.62	7.63	-96.58	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	2.62	7.63	-97.88	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.08	7.59	-96.15	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.08	7.59	-96.02	4	3	2	45	264.413	3	↓ MOL2 SDF SMILES Flexibase

52482326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	2.40	6.43	-95.87	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	2.40	6.8	-96.1	4	3	2	45	250.386	3	↓ MOL2 SDF SMILES Flexibase

52482328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]-N-methyl-methanami 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)	2.77	8.3	-93.48	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]-N-methyl-methanami 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)	2.77	8.67	-93.58	3	3	2	34	264.413	4	↓ MOL2 SDF SMILES Flexibase

52482330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.15	9.16	-93.26	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482331

Analogs

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Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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)	3.15	9.53	-93.39	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

52482332

Analogs

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Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]methyl]propan-1-am 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)	3.65	9.91	-94.91	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482333

Analogs

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Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]methyl]propan-1-am 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)	3.65	10.28	-95.06	3	3	2	34	292.467	6	↓ MOL2 SDF SMILES Flexibase

52482334

Analogs

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Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]methyl]propan-2-am 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)	3.44	9.69	-92.76	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482335

Analogs

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Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-furyl]methyl]propan-2-am 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)	3.44	10.06	-92.9	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-2-furyl]-N-methyl- 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)	3.46	9.46	-90.96	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-2-furyl]-N-methyl- 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)	3.46	9.46	-90.96	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase

52482414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-2-furyl]methyl]et 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)	3.84	10.32	-90.79	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

52482415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-2-furyl]methyl]et 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)	3.84	10.32	-90.73	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243166
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 = 243166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243166&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": "243166"        

    });
</script>

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