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PUBCHEM-ZINC06444991

 MMsINC code: MMs03736016
Type: Neutral
Formula: C26H20N6O
SMILES:   O(c1ccc(cc1)-c1[nH]c2cc(N)ccc2n1)c1ccc(cc1)-c1[nH]c2cc(N)ccc
2n1
InChI:   InChI=1/C26H20N6O/c27-17-5-11-21-23(13-17)31-25(29-21)15-1-7-19(8-2-15)33-20-9-3-16(4-10-20)26-30-22-12-6-18(28)14-24(22)32-26/h1-14H,27-28H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.487 g/mol  logS: -8.82007  SlogP: 5.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276801  Sterimol/B1: 3.26881  Sterimol/B2: 3.53913  Sterimol/B3: 4.36957
  Sterimol/B4: 8.34529  Sterimol/L: 23.3275 
 
 Surface and Volume Properties
  Accessible surface: 741.87  Positive charged surface: 444.774  Negative charged surface: 297.096  Volume: 408.625
  Hydrophobic surface: 547.262  Hydrophilic surface: 194.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.