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CHEMBRIDGE-ZINC00307934

 MMsINC code: MMs00605594
Type: Neutral
Formula: C20H21FN2O2
SMILES:   Fc1ccc(cc1)-c1c(n[nH]c1C)-c1cc(CC)c(OCC)cc1O
InChI:   InChI=1/C20H21FN2O2/c1-4-13-10-16(17(24)11-18(13)25-5-2)20-19(12(3)22-23-20)14-6-8-15(21)9-7-14/h6-11,24H,4-5H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=82.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.398 g/mol  logS: -5.94218  SlogP: 4.85789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145846  Sterimol/B1: 2.16153  Sterimol/B2: 4.0149  Sterimol/B3: 7.03542
  Sterimol/B4: 7.18036  Sterimol/L: 15.5496 
 
 Surface and Volume Properties
  Accessible surface: 599.942  Positive charged surface: 387.077  Negative charged surface: 212.865  Volume: 331.875
  Hydrophobic surface: 447.949  Hydrophilic surface: 151.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.