UCSF

ZINC67742957

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 14th, 2011 28 Yes

Popular Name: (3R)-3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one (3R)-3-[(4-ethyl-1,4-diazepan-1-…

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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) 2.97 9.02 -28.4 2 5 1 48 388.576 6 ↓
Hi High (pH 8-9.5) 2.97 8.02 -8.29 1 5 0 47 387.568 6 ↓
Mid Mid (pH 6-8) 2.97 10.39 -27.74 2 5 1 48 388.576 6 ↓
Lo Low (pH 4.5-6) 2.97 11.31 -94.44 3 5 2 49 389.584 6 ↓

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Rings

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

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