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PUBCHEM-ZINC06469710

 MMsINC code: MMs03751227
Type: Neutral
Formula: C26H21N3O2
SMILES:   O(c1cc(ccc1)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C)c1ccccc1
InChI:   InChI=1/C26H21N3O2/c1-17-24(18-11-13-20(30-2)14-12-18)25(23(16-27)26(28)29-17)19-7-6-10-22(15-19)31-21-8-4-3-5-9-21/h3-15H,1-2H3,(H2,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.50905  SlogP: 5.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245878  Sterimol/B1: 3.21028  Sterimol/B2: 3.67965  Sterimol/B3: 6.93326
  Sterimol/B4: 8.77914  Sterimol/L: 14.7157 
 
 Surface and Volume Properties
  Accessible surface: 660.049  Positive charged surface: 428.303  Negative charged surface: 229.852  Volume: 400
  Hydrophobic surface: 523.373  Hydrophilic surface: 136.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.