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CHEMBRIDGE-ZINC04947241

 MMsINC code: MMs00812278
Type: Neutral
Formula: C22H18N4O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\Nc1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C22H18N4O/c1-15-13-20(17-8-3-2-4-9-17)25-22(24-15)26-23-14-19-18-10-6-5-7-16(18)11-12-21(19)27/h2-14,27H,1H3,(H,24,25,26)/b23-14+

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Potential Energy
Epot(MMFF94)=104.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.413 g/mol  logS: -6.73601  SlogP: 4.75682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00205894  Sterimol/B1: 1.969  Sterimol/B2: 2.09344  Sterimol/B3: 2.5084
  Sterimol/B4: 8.93012  Sterimol/L: 19.3427 
 
 Surface and Volume Properties
  Accessible surface: 636.313  Positive charged surface: 369.18  Negative charged surface: 250.905  Volume: 347.375
  Hydrophobic surface: 532.084  Hydrophilic surface: 104.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.