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CHEMBRIDGE-ZINC00459043

 MMsINC code: MMs00622252
Type: Neutral
Formula: C19H18N2O3
SMILES:   Oc1cc(O)c(cc1C(=O)Cc1cn(nc1)-c1ccccc1)CC
InChI:   InChI=1/C19H18N2O3/c1-2-14-9-16(19(24)10-17(14)22)18(23)8-13-11-20-21(12-13)15-6-4-3-5-7-15/h3-7,9-12,22,24H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=90.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.62486  SlogP: 3.27124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589257  Sterimol/B1: 2.26883  Sterimol/B2: 4.09347  Sterimol/B3: 4.24334
  Sterimol/B4: 6.69244  Sterimol/L: 17.8886 
 
 Surface and Volume Properties
  Accessible surface: 588.2  Positive charged surface: 352.574  Negative charged surface: 235.626  Volume: 312.75
  Hydrophobic surface: 437.686  Hydrophilic surface: 150.514
 
 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.