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CHEMBRIDGE-ZINC01112946

MMsINC code: MMs00662377

Type: Neutral
Formula: C25H20N2O3
SMILES:   O1CCOc2c1cc(NC(=O)c1c3c(nc(-c4ccccc4)c1C)cccc3)cc2
InChI:   InChI=1/C25H20N2O3/c1-16-23(25(28)26-18-11-12-21-22(15-18)30-14-13-29-21)19-9-5-6-10-20(19)27-24(16)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -6.74866  SlogP: 5.23372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566212  Sterimol/B1: 3.5709  Sterimol/B2: 3.744  Sterimol/B3: 4.11936
  Sterimol/B4: 8.90525  Sterimol/L: 18.4345 
 
 Surface and Volume Properties
  Accessible surface: 661.085  Positive charged surface: 399.193  Negative charged surface: 255.109  Volume: 377.75
  Hydrophobic surface: 591.764  Hydrophilic surface: 69.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0

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Ions/Tautomers related molecules: no related molecules available.