UCSF

ZINC68948744

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 16th, 2011 14 Yes

Popular Name: (3S)-N-(cyclopropylmethyl)-N-ethyl-azepan-3-amine (3S)-N-(cyclopropylmethyl)-N-eth…

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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) 1.92 6.71 -106.15 3 2 2 21 198.354 4 ↓
Hi High (pH 8-9.5) 1.92 3.3 -0.45 1 2 0 15 196.338 4 ↓
Hi High (pH 8-9.5) 1.92 4.73 -38.09 2 2 1 20 197.346 4 ↓
Mid Mid (pH 6-8) 1.92 5.4 -29.89 2 2 1 16 197.346 4 ↓

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

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