UCSF

ZINC62942189

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Substance Information

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

Popular Name: (1S,2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-1-phenyl-propa (1S,2S)-3-[(9aR)-1,3,4,5,7,8,9,9…

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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) 2.45 7.36 -31.81 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.45 5.79 -3.4 1 3 0 27 288.435 4 ↓
Hi High (pH 8-9.5) 2.45 7.46 -35.53 2 3 1 28 289.443 4 ↓
Lo Low (pH 4.5-6) 2.45 9 -106.69 3 3 2 29 290.451 4 ↓

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Rings

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

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