UCSF

ZINC55073284

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 10th, 2010 25 Yes

Popular Name: (1S,9aR)-1-[[4-[2-(2-methylimidazol-1-yl)ethyl]-1-piperidyl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-qu (1S,9aR)-1-[[4-[2-(2-methylimida…

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Download: MOL2 SDF SMILES Flexibase

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 14.11 -156.69 3 4 3 28 347.571 5 ↓
Hi High (pH 8-9.5) 3.04 11.73 -37.52 1 4 1 26 345.555 5 ↓
Hi High (pH 8-9.5) 3.04 11.63 -45.55 1 4 1 26 345.555 5 ↓
Mid Mid (pH 6-8) 3.04 12.11 -83.44 2 4 2 27 346.563 5 ↓
Mid Mid (pH 6-8) 3.04 12.2 -67.89 2 4 2 27 346.563 5 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.