UCSF

ZINC20122051

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 19 Yes

Popular Name: (1S)-N'-[(4-chlorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(4-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) 3.04 7.75 -35.87 2 3 1 30 279.791 6 ↓
Hi High (pH 8-9.5) 3.04 5.05 -4.28 1 3 0 28 278.783 6 ↓
Mid Mid (pH 6-8) 3.04 6.8 -45.3 2 3 1 33 279.791 6 ↓
Lo Low (pH 4.5-6) 3.04 8.74 -121.18 3 3 2 34 280.799 6 ↓

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Rings

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

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