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CHEMBRIDGE-ZINC01125528

 MMsINC code: MMs00665661
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-17(19-9-4-3-5-10-19)26-25(30)22-13-6-7-14-23(22)31-16-24(29)27-21-12-8-11-20(15-21)18(2)28/h3-15,17H,16H2,1-2H3,(H,26,30)(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.9852  SlogP: 4.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393899  Sterimol/B1: 2.18577  Sterimol/B2: 4.09596  Sterimol/B3: 5.35458
  Sterimol/B4: 9.36508  Sterimol/L: 19.5533 
 
 Surface and Volume Properties
  Accessible surface: 739.665  Positive charged surface: 427.325  Negative charged surface: 312.341  Volume: 404.375
  Hydrophobic surface: 606.961  Hydrophilic surface: 132.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.