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CHEMBLOCK-ZINC04412083

 MMsINC code: MMs00550726
Type: Neutral
Formula: C27H19NO2
SMILES:   O=C1N(C(c2ccccc2)c2ccccc2)C(=O)c2c3c1ccc1CCc(c13)cc2
InChI:   InChI=1/C27H19NO2/c29-26-21-15-13-17-11-12-18-14-16-22(24(21)23(17)18)27(30)28(26)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13-16,25H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.454 g/mol  logS: -8.19421  SlogP: 5.41944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150706  Sterimol/B1: 2.46297  Sterimol/B2: 3.59165  Sterimol/B3: 5.21311
  Sterimol/B4: 8.78193  Sterimol/L: 14.8567 
 
 Surface and Volume Properties
  Accessible surface: 617.951  Positive charged surface: 345.726  Negative charged surface: 262.105  Volume: 373
  Hydrophobic surface: 584.159  Hydrophilic surface: 33.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.