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OTAVA-ZINC04342197

 MMsINC code: MMs02583668
Type: Neutral
Formula: C26H19N3O2
SMILES:   O1c2c(cc(cc2)C)/C(/C=C1c1ccc(OC)cc1)=C(\C#N)/c1[nH]c2c(n1)cc
cc2
InChI:   InChI=1/C26H19N3O2/c1-16-7-12-24-20(13-16)19(14-25(31-24)17-8-10-18(30-2)11-9-17)21(15-27)26-28-22-5-3-4-6-23(22)29-26/h3-14H,1-2H3,(H,28,29)/b21-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -7.66323  SlogP: 5.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325343  Sterimol/B1: 3.00103  Sterimol/B2: 3.36533  Sterimol/B3: 4.73402
  Sterimol/B4: 8.37922  Sterimol/L: 20.1394 
 
 Surface and Volume Properties
  Accessible surface: 664.445  Positive charged surface: 390.717  Negative charged surface: 273.728  Volume: 390.5
  Hydrophobic surface: 550.243  Hydrophilic surface: 114.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.