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PEAKDALE-ZINC01498010

MMsINC code: MMs02610654

Type: Neutral
Formula: C26H19N5O
SMILES:   O(c1ccc(Nc2nc(nc(c2)-c2cccnc2)-c2cccnc2)cc1)c1ccccc1
InChI:   InChI=1/C26H19N5O/c1-2-8-22(9-3-1)32-23-12-10-21(11-13-23)29-25-16-24(19-6-4-14-27-17-19)30-26(31-25)20-7-5-15-28-18-20/h1-18H,(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.472 g/mol  logS: -6.56659  SlogP: 6.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040579  Sterimol/B1: 2.27713  Sterimol/B2: 4.03221  Sterimol/B3: 5.6093
  Sterimol/B4: 8.80484  Sterimol/L: 20.4536 
 
 Surface and Volume Properties
  Accessible surface: 701.84  Positive charged surface: 436.952  Negative charged surface: 254.832  Volume: 403.75
  Hydrophobic surface: 621.253  Hydrophilic surface: 80.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.