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CHEMBRIDGE-ZINC00308086

 MMsINC code: MMs00605621
Type: Neutral
Formula: C20H18N4O2
SMILES:   Oc1cc(O)c(cc1-c1n[nH]cc1-c1cn(nc1)-c1ccccc1)CC
InChI:   InChI=1/C20H18N4O2/c1-2-13-8-16(19(26)9-18(13)25)20-17(11-21-23-20)14-10-22-24(12-14)15-6-4-3-5-7-15/h3-12,25-26H,2H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=91.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.74818  SlogP: 3.90297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868334  Sterimol/B1: 2.3053  Sterimol/B2: 3.29487  Sterimol/B3: 4.04002
  Sterimol/B4: 10.0192  Sterimol/L: 15.4249 
 
 Surface and Volume Properties
  Accessible surface: 593.045  Positive charged surface: 342.644  Negative charged surface: 246.607  Volume: 332.25
  Hydrophobic surface: 389.95  Hydrophilic surface: 203.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.