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PUBCHEM-ZINC00561848

 MMsINC code: MMs02703751
Type: Neutral
Formula: C18H16N2O2
SMILES:   o1c(C)c(cc1C)\C=N\NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H16N2O2/c1-12-9-17(13(2)22-12)11-19-20-18(21)16-8-7-14-5-3-4-6-15(14)10-16/h3-11H,1-2H3,(H,20,21)/b19-11+

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Potential Energy
Epot(MMFF94)=88.7214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -5.64146  SlogP: 3.81354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00337495  Sterimol/B1: 2.5121  Sterimol/B2: 2.51218  Sterimol/B3: 3.65823
  Sterimol/B4: 5.17223  Sterimol/L: 19.3586 
 
 Surface and Volume Properties
  Accessible surface: 565.33  Positive charged surface: 308.843  Negative charged surface: 245.416  Volume: 288.75
  Hydrophobic surface: 486.403  Hydrophilic surface: 78.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.