UCSF

ZINC53391789

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2010 19 Yes

Popular Name: N'-[(4-bromo-2-thienyl)methyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-[(4-bromo-2-thienyl)methyl]-N…

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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 6.76 -35.65 2 3 1 26 348.33 7 ↓
Hi High (pH 8-9.5) 3.04 4.44 -3.11 1 3 0 24 347.322 7 ↓
Lo Low (pH 4.5-6) 3.04 5.79 -42.78 2 3 1 29 348.33 7 ↓
Lo Low (pH 4.5-6) 3.04 8.1 -120.42 3 3 2 30 349.338 7 ↓

Activity (Go SEA)

Rings

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