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PUBCHEM-ZINC05041730

 MMsINC code: MMs03191903
Type: Neutral
Formula: C22H20N2O2
SMILES:   O(\N=C(\N)/c1ccccc1C)C(=O)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H20N2O2/c1-16-7-5-6-10-20(16)22(23)24-26-21(25)15-17-11-13-19(14-12-17)18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H2,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -6.89  SlogP: 4.06819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428084  Sterimol/B1: 3.18792  Sterimol/B2: 3.51841  Sterimol/B3: 3.83984
  Sterimol/B4: 6.19672  Sterimol/L: 20.3975 
 
 Surface and Volume Properties
  Accessible surface: 628.417  Positive charged surface: 360.293  Negative charged surface: 257.563  Volume: 343.375
  Hydrophobic surface: 539.818  Hydrophilic surface: 88.599
 
 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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Ions/Tautomers related molecules: no related molecules available.