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CHEMBRIDGE-ZINC02911985

 MMsINC code: MMs00740774
Type: Tautomer
Formula: C22H16N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H16N2O2/c25-21-19-14-8-7-13-18(19)20(15-23-16-9-3-1-4-10-16)22(26)24(21)17-11-5-2-6-12-17/h1-15,23H/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -5.63155  SlogP: 4.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411449  Sterimol/B1: 3.06819  Sterimol/B2: 3.35827  Sterimol/B3: 3.53922
  Sterimol/B4: 8.86557  Sterimol/L: 16.8594 
 
 Surface and Volume Properties
  Accessible surface: 583.07  Positive charged surface: 295.93  Negative charged surface: 287.14  Volume: 326.875
  Hydrophobic surface: 520.518  Hydrophilic surface: 62.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00740773
CHEMBRIDGE-ZINC02911985