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PUBCHEM-ZINC05744589

 MMsINC code: MMs03368744
Type: Neutral
Formula: C22H20N2O2
SMILES:   O(C)c1ccc(cc1)CC(=O)N1CCN=C1c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H20N2O2/c1-26-18-11-9-16(10-12-18)15-21(25)24-14-13-23-22(24)20-8-4-6-17-5-2-3-7-19(17)20/h2-12H,13-15H2,1H3

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Potential Energy
Epot(MMFF94)=116.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -5.81357  SlogP: 3.67987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203754  Sterimol/B1: 3.63124  Sterimol/B2: 5.34203  Sterimol/B3: 5.82919
  Sterimol/B4: 6.20052  Sterimol/L: 14.3877 
 
 Surface and Volume Properties
  Accessible surface: 596.851  Positive charged surface: 399.582  Negative charged surface: 189.62  Volume: 339.625
  Hydrophobic surface: 557.762  Hydrophilic surface: 39.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.