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IBS-ZINC04805229

 MMsINC code: MMs01894361
Type: Neutral
Formula: C26H22N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)\C=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C26H22N2O2/c1-19-8-10-21(11-9-19)26-22(18-28(27-26)23-6-4-3-5-7-23)14-17-25(29)20-12-15-24(30-2)16-13-20/h3-18H,1-2H3/b17-14+

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Potential Energy
Epot(MMFF94)=125.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -7.0369  SlogP: 5.75242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0107941  Sterimol/B1: 2.38283  Sterimol/B2: 2.76241  Sterimol/B3: 2.78887
  Sterimol/B4: 13.4708  Sterimol/L: 18.7336 
 
 Surface and Volume Properties
  Accessible surface: 721.782  Positive charged surface: 389.013  Negative charged surface: 332.77  Volume: 397.5
  Hydrophobic surface: 646.495  Hydrophilic surface: 75.287
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.