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OAKWOOD-ZINC02599587

 MMsINC code: MMs02547298
Type: Neutral
Formula: C22H16N2O2
SMILES:   OC(=O)\C=C\c1n2c(nc1-c1ccc(cc1)-c1ccccc1)C=CC=C2
InChI:   InChI=1/C22H16N2O2/c25-21(26)14-13-19-22(23-20-8-4-5-15-24(19)20)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-15H,(H,25,26)/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -6.06542  SlogP: 4.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355724  Sterimol/B1: 2.79601  Sterimol/B2: 3.59713  Sterimol/B3: 4.52593
  Sterimol/B4: 6.62727  Sterimol/L: 18.0185 
 
 Surface and Volume Properties
  Accessible surface: 596.488  Positive charged surface: 294.244  Negative charged surface: 291.424  Volume: 329.125
  Hydrophobic surface: 487.763  Hydrophilic surface: 108.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02547299
OAKWOOD-ZINC02599587