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CHEMBRIDGE-ZINC02967042

 MMsINC code: MMs00743906
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(CCOc1ccc(cc1)\C=N\n1cnnc1)c1ccc(cc1)C
InChI:   InChI=1/C18H18N4O2/c1-15-2-6-17(7-3-15)23-10-11-24-18-8-4-16(5-9-18)12-21-22-13-19-20-14-22/h2-9,12-14H,10-11H2,1H3/b21-12+

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Potential Energy
Epot(MMFF94)=91.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.25355  SlogP: 2.92652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194507  Sterimol/B1: 2.95197  Sterimol/B2: 3.14465  Sterimol/B3: 3.39791
  Sterimol/B4: 4.11516  Sterimol/L: 21.7962 
 
 Surface and Volume Properties
  Accessible surface: 627.641  Positive charged surface: 399.099  Negative charged surface: 228.542  Volume: 316.75
  Hydrophobic surface: 542.95  Hydrophilic surface: 84.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.