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ASINEX-ZINC05002642

 MMsINC code: MMs00432022
Type: Neutral
Formula: C18H16N2O2
SMILES:   O(C)c1ccc(cc1)\C=C/1\N=C(NC\1=O)c1ccc(cc1)C
InChI:   InChI=1/C18H16N2O2/c1-12-3-7-14(8-4-12)17-19-16(18(21)20-17)11-13-5-9-15(22-2)10-6-13/h3-11H,1-2H3,(H,19,20,21)/b16-11-

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Potential Energy
Epot(MMFF94)=91.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -5.0255  SlogP: 2.92112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519123  Sterimol/B1: 2.27702  Sterimol/B2: 2.37378  Sterimol/B3: 2.51236
  Sterimol/B4: 8.63119  Sterimol/L: 16.5596 
 
 Surface and Volume Properties
  Accessible surface: 547.435  Positive charged surface: 324.561  Negative charged surface: 222.873  Volume: 285.75
  Hydrophobic surface: 451.046  Hydrophilic surface: 96.389
 
 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: no related molecules available.