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ENAMINE-ZINC03490166

 MMsINC code: MMs01470841
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C25H24N2O4/c1-18-9-8-14-21(15-18)26-23(28)17-31-24(29)16-22(19-10-4-2-5-11-19)27-25(30)20-12-6-3-7-13-20/h2-15,22H,16-17H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.05935  SlogP: 4.13362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579241  Sterimol/B1: 2.6706  Sterimol/B2: 5.37452  Sterimol/B3: 6.68761
  Sterimol/B4: 6.88589  Sterimol/L: 19.4747 
 
 Surface and Volume Properties
  Accessible surface: 747.734  Positive charged surface: 433.687  Negative charged surface: 314.047  Volume: 407.625
  Hydrophobic surface: 643.625  Hydrophilic surface: 104.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.