UCSF

ZINC62941874

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 20 Yes

Popular Name: 6-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-chloro-N-methyl-pyrid 6-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 2.34 6.45 -27.9 2 4 1 33 295.838 3 ↓
Hi High (pH 8-9.5) 2.34 4.47 -5.14 1 4 0 31 294.83 3 ↓
Mid Mid (pH 6-8) 2.34 6.85 -74.39 3 4 2 34 296.846 3 ↓
Mid Mid (pH 6-8) 2.34 6.05 -31.01 2 4 1 33 295.838 3 ↓

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Rings

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

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