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ENAMINE-ZINC04864014

 MMsINC code: MMs01558646
Type: Neutral
Formula: C26H19N5O
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1cccc
c1
InChI:   InChI=1/C26H19N5O/c1-32-22-13-11-18(12-14-22)25-20(17-31(30-25)21-7-3-2-4-8-21)15-19(16-27)26-28-23-9-5-6-10-24(23)29-26/h2-15,17H,1H3,(H,28,29)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.472 g/mol  logS: -6.87011  SlogP: 5.48838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206922  Sterimol/B1: 2.52759  Sterimol/B2: 2.53637  Sterimol/B3: 3.48844
  Sterimol/B4: 12.4365  Sterimol/L: 18.5731 
 
 Surface and Volume Properties
  Accessible surface: 717.965  Positive charged surface: 397.72  Negative charged surface: 320.245  Volume: 405
  Hydrophobic surface: 599.878  Hydrophilic surface: 118.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.