UCSF

ZINC62940969

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4,6-dimethyl-pyridine-3-carboxa 2-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 0.85 6.83 -81.34 5 5 2 72 289.427 2 ↓
Hi High (pH 8-9.5) 0.85 5.25 -6.85 3 5 0 69 287.411 2 ↓
Mid Mid (pH 6-8) 0.85 6.82 -32.53 4 5 1 70 288.419 2 ↓
Lo Low (pH 4.5-6) 0.85 7.27 -166.47 6 5 3 73 290.435 2 ↓

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Rings

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

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