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PUBCHEM-ZINC06567348

 MMsINC code: MMs03801332
Type: Neutral
Formula: C22H18N4O2
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1\C=C\C=C/c1oc2c(cc(cc2)C(N)=N)c1
InChI:   InChI=1/C22H18N4O2/c23-21(24)13-5-7-19-15(9-13)11-17(27-19)3-1-2-4-18-12-16-10-14(22(25)26)6-8-20(16)28-18/h1-12H,(H3,23,24)(H3,25,26)/b3-1-,4-2+

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Potential Energy
Epot(MMFF94)=80.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -8.24024  SlogP: 4.47374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00243167  Sterimol/B1: 2.16129  Sterimol/B2: 2.65875  Sterimol/B3: 4.06213
  Sterimol/B4: 8.47804  Sterimol/L: 18.8522 
 
 Surface and Volume Properties
  Accessible surface: 641.131  Positive charged surface: 355.527  Negative charged surface: 274.263  Volume: 352.875
  Hydrophobic surface: 409.573  Hydrophilic surface: 231.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03801333
PUBCHEM-ZINC06567348