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ENAMINE-ZINC02620826

 MMsINC code: MMs01255232
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C(=O)CC(NC(=O)C)c1ccccc1)CC(=O)Nc1ccccc1-c1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-18(28)26-23(20-12-6-3-7-13-20)16-25(30)31-17-24(29)27-22-15-9-8-14-21(22)19-10-4-2-5-11-19/h2-15,23H,16-17H2,1H3,(H,26,28)(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.25127  SlogP: 4.1983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325198  Sterimol/B1: 2.15526  Sterimol/B2: 3.45754  Sterimol/B3: 4.11758
  Sterimol/B4: 10.0221  Sterimol/L: 19.4996 
 
 Surface and Volume Properties
  Accessible surface: 738.869  Positive charged surface: 428.396  Negative charged surface: 306.409  Volume: 405.875
  Hydrophobic surface: 637.316  Hydrophilic surface: 101.553
 
 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.