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CHEMBRIDGE-ZINC04914025

 MMsINC code: MMs00811106
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CCCNCc1ccccc1)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C20H25NO2/c1-3-8-18-15-19(22-2)11-12-20(18)23-14-7-13-21-16-17-9-5-4-6-10-17/h3-6,9-12,15,21H,1,7-8,13-14,16H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.38041  SlogP: 4.24877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354063  Sterimol/B1: 2.12504  Sterimol/B2: 3.35173  Sterimol/B3: 3.97713
  Sterimol/B4: 8.94672  Sterimol/L: 20.092 
 
 Surface and Volume Properties
  Accessible surface: 649.458  Positive charged surface: 451.472  Negative charged surface: 197.986  Volume: 336.5
  Hydrophobic surface: 569.656  Hydrophilic surface: 79.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00811107
CHEMBRIDGE-ZINC04914025