UCSF

ZINC62941157

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Substance Information

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

Popular Name: [5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazol-4-yl]meth [5-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 5.12 -41.33 2 5 1 46 265.381 2 ↓
Hi High (pH 8-9.5) 0.65 3.55 -6.76 1 5 0 45 264.373 2 ↓
Mid Mid (pH 6-8) 0.65 5.26 -81.24 3 5 2 47 266.389 2 ↓

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

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