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PUBCHEM-ZINC04679327

 MMsINC code: MMs03154357
Type: Neutral
Formula: C28H22N4
SMILES:   [nH]1c2cc(ccc2nc1-c1ccccc1C)-c1cc2[nH]c(nc2cc1)-c1ccccc1C
InChI:   InChI=1/C28H22N4/c1-17-7-3-5-9-21(17)27-29-23-13-11-19(15-25(23)31-27)20-12-14-24-26(16-20)32-28(30-24)22-10-6-4-8-18(22)2/h3-16H,1-2H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.512 g/mol  logS: -10.9698  SlogP: 7.05704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00175096  Sterimol/B1: 2.30126  Sterimol/B2: 2.39823  Sterimol/B3: 2.49221
  Sterimol/B4: 6.62558  Sterimol/L: 23.9064 
 
 Surface and Volume Properties
  Accessible surface: 705.049  Positive charged surface: 394.541  Negative charged surface: 299.494  Volume: 410.25
  Hydrophobic surface: 657.954  Hydrophilic surface: 47.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.