UCSF

ZINC62940423

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-1-phenyl-ethanami (1S)-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) 2.26 8.72 -93.76 3 3 2 24 275.44 4 ↓
Hi High (pH 8-9.5) 2.26 7.15 -35.68 2 3 1 23 274.432 4 ↓
Hi High (pH 8-9.5) 2.26 6.95 -29.61 2 3 1 20 274.432 4 ↓
Hi High (pH 8-9.5) 2.26 5.39 -2.05 1 3 0 19 273.424 4 ↓
Hi High (pH 8-9.5) 2.26 7.04 -30.34 2 3 1 20 274.432 4 ↓

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

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