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NCID-ZINC01720701

 MMsINC code: MMs02345651
Type: Neutral
Formula: C18H16N2O2
SMILES:   O(C)c1cc(ccc1OC)\C=C\c1c2c(nnc1)cccc2
InChI:   InChI=1/C18H16N2O2/c1-21-17-10-8-13(11-18(17)22-2)7-9-14-12-19-20-16-6-4-3-5-15(14)16/h3-12H,1-2H3/b9-7+

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Potential Energy
Epot(MMFF94)=117.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.62773  SlogP: 3.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00499084  Sterimol/B1: 1.969  Sterimol/B2: 2.37312  Sterimol/B3: 2.37779
  Sterimol/B4: 7.56623  Sterimol/L: 16.1534 
 
 Surface and Volume Properties
  Accessible surface: 550.174  Positive charged surface: 348.227  Negative charged surface: 195.977  Volume: 289.5
  Hydrophobic surface: 481.849  Hydrophilic surface: 68.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.