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ASINEX-ZINC00272111

 MMsINC code: MMs00104821
Type: Neutral
Formula: C19H17NO2
SMILES:   o1c(ccc1\C=N\c1ccc(cc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17NO2/c1-14-3-7-16(8-4-14)20-13-18-11-12-19(22-18)15-5-9-17(21-2)10-6-15/h3-13H,1-2H3/b20-13+

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Potential Energy
Epot(MMFF94)=72.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.98067  SlogP: 5.01422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012687  Sterimol/B1: 2.76188  Sterimol/B2: 2.88512  Sterimol/B3: 3.54715
  Sterimol/B4: 5.8381  Sterimol/L: 20.0405 
 
 Surface and Volume Properties
  Accessible surface: 588.438  Positive charged surface: 364.282  Negative charged surface: 224.156  Volume: 295.25
  Hydrophobic surface: 550.712  Hydrophilic surface: 37.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.