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CHEMBRIDGE-ZINC01226872

 MMsINC code: MMs00690826
Type: Neutral
Formula: C28H20N4
SMILES:   [nH]1cc(c2c1cccc2)\C=N\c1c2c(ccc1)c(\N=C\c1c3c([nH]c1)cccc3)
ccc2
InChI:   InChI=1/C28H20N4/c1-3-11-25-21(7-1)19(15-29-25)17-31-27-13-5-10-24-23(27)9-6-14-28(24)32-18-20-16-30-26-12-4-2-8-22(20)26/h1-18,29-30H/b31-17+,32-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.496 g/mol  logS: -7.69204  SlogP: 7.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511312  Sterimol/B1: 2.34929  Sterimol/B2: 3.61036  Sterimol/B3: 5.88144
  Sterimol/B4: 6.44051  Sterimol/L: 21.6083 
 
 Surface and Volume Properties
  Accessible surface: 718.001  Positive charged surface: 385.27  Negative charged surface: 310.536  Volume: 411.75
  Hydrophobic surface: 595.611  Hydrophilic surface: 122.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.