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OTAVA-ZINC06142578

 MMsINC code: MMs02605464
Type: Neutral
Formula: C26H24N2O4
SMILES:   O1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C\c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C26H24N2O4/c29-25(21-9-3-1-4-10-21)27-24(26(30)28-14-16-31-17-15-28)19-20-8-7-13-23(18-20)32-22-11-5-2-6-12-22/h1-13,18-19H,14-17H2,(H,27,29)/b24-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -6.01105  SlogP: 4.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233528  Sterimol/B1: 2.47981  Sterimol/B2: 3.9807  Sterimol/B3: 6.26533
  Sterimol/B4: 10.8263  Sterimol/L: 15.6245 
 
 Surface and Volume Properties
  Accessible surface: 715.048  Positive charged surface: 441.211  Negative charged surface: 273.837  Volume: 413
  Hydrophobic surface: 658.665  Hydrophilic surface: 56.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.