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ASINEX-ZINC00175049

 MMsINC code: MMs00084512
Type: Neutral
Formula: C18H20N2O2
SMILES:   O(CC(=O)N\N=C(/C)\c1ccccc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H20N2O2/c1-13-9-14(2)11-17(10-13)22-12-18(21)20-19-15(3)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,20,21)/b19-15+

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Potential Energy
Epot(MMFF94)=105.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -4.86897  SlogP: 3.22264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00574669  Sterimol/B1: 2.0572  Sterimol/B2: 2.51235  Sterimol/B3: 2.51554
  Sterimol/B4: 7.1926  Sterimol/L: 19.2159 
 
 Surface and Volume Properties
  Accessible surface: 602.227  Positive charged surface: 358.448  Negative charged surface: 243.779  Volume: 307.625
  Hydrophobic surface: 528.367  Hydrophilic surface: 73.86
 
 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.