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PUBCHEM-ZINC06568055

 MMsINC code: MMs03801998
Type: Tautomer
Formula: C23H18N2O2
SMILES:   OC=1N(N(C(=O)C=1)c1ccccc1)\C(=C/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C23H18N2O2/c26-22-17-23(27)25(24(22)20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)16-18-10-4-1-5-11-18/h1-17,27H/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -5.74572  SlogP: 4.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429101  Sterimol/B1: 3.12886  Sterimol/B2: 3.26729  Sterimol/B3: 6.5074
  Sterimol/B4: 8.39927  Sterimol/L: 14.2082 
 
 Surface and Volume Properties
  Accessible surface: 574.784  Positive charged surface: 310.746  Negative charged surface: 264.038  Volume: 345.375
  Hydrophobic surface: 502.045  Hydrophilic surface: 72.739
 
 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:


MMs03801997
PUBCHEM-ZINC06568055