UCSF

ZINC62940208

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 21 Yes

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-[4-(aminomethyl)phenyl]e (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.89 4.32 -91.82 5 4 2 56 291.439 4 ↓
Hi High (pH 8-9.5) 0.89 3.91 -36.33 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 0.89 3.88 -82.49 5 4 2 56 291.439 4 ↓
Lo Low (pH 4.5-6) 0.89 5.85 -170.02 6 4 3 57 292.447 4 ↓

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Rings

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

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