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CHEMBRIDGE-ZINC04989831

 MMsINC code: MMs00822118
Type: Neutral
Formula: C28H30N4
SMILES:   n1c(nc2c(cccc2)c1N\N=C(\C)/c1ccc(cc1)CCCCC)-c1ccc(cc1)C
InChI:   InChI=1/C28H30N4/c1-4-5-6-9-22-14-18-23(19-15-22)21(3)31-32-28-25-10-7-8-11-26(25)29-27(30-28)24-16-12-20(2)13-17-24/h7-8,10-19H,4-6,9H2,1-3H3,(H,29,30,32)/b31-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.576 g/mol  logS: -10.0682  SlogP: 7.17399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02219  Sterimol/B1: 2.45024  Sterimol/B2: 4.32457  Sterimol/B3: 6.97097
  Sterimol/B4: 7.75021  Sterimol/L: 21.1968 
 
 Surface and Volume Properties
  Accessible surface: 791.869  Positive charged surface: 479.516  Negative charged surface: 301.732  Volume: 448.375
  Hydrophobic surface: 712.938  Hydrophilic surface: 78.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.