UCSF

ZINC70613581

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2011 14 Yes

Popular Name: (4R)-1-(azetidin-3-yl)-4-isopropyl-azepane (4R)-1-(azetidin-3-yl)-4-isoprop…

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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) 2.90 6.16 -112.65 3 2 2 21 198.354 2 ↓
Hi High (pH 8-9.5) 2.90 2.64 -0.62 1 2 0 15 196.338 2 ↓
Hi High (pH 8-9.5) 2.90 4.32 -36.71 2 2 1 20 197.346 2 ↓
Mid Mid (pH 6-8) 2.90 4.48 -31.87 2 2 1 16 197.346 2 ↓

Activity (Go SEA)

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