UCSF

ZINC25463231

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 29th, 2009 34 Yes

Popular Name: diamino-[(2-chlorophenyl)methyl]-(4-ethylpiperazin-1-yl)-oxo-BLAHcarbonitrile diamino-[(2-chlorophenyl)methyl]…

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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) 3.30 10.88 -70.68 6 9 0 139 477.98 4 ↓
Hi High (pH 8-9.5) 3.30 8.56 -19.75 4 9 0 136 475.964 4 ↓
Mid Mid (pH 6-8) 2.33 9.26 -13.65 4 9 0 128 476.972 4 ↓
Mid Mid (pH 6-8) 3.30 10.1 -41.11 7 9 0 136 478.988 4 ↓
Mid Mid (pH 6-8) 3.30 10.01 -43.92 6 9 0 134 477.98 4 ↓

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

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