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CHEMBRIDGE-ZINC00203960

 MMsINC code: MMs00595435
Type: Neutral
Formula: C18H17FN2O2
SMILES:   Fc1ccc(cc1)-c1cn[nH]c1-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C18H17FN2O2/c1-3-11-8-14(16(22)9-17(11)23-2)18-15(10-20-21-18)12-4-6-13(19)7-5-12/h4-10,22H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=79.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.344 g/mol  logS: -5.30158  SlogP: 4.15937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264889  Sterimol/B1: 2.11872  Sterimol/B2: 4.93837  Sterimol/B3: 5.67992
  Sterimol/B4: 6.40752  Sterimol/L: 12.3885 
 
 Surface and Volume Properties
  Accessible surface: 537.7  Positive charged surface: 358.624  Negative charged surface: 179.076  Volume: 295.875
  Hydrophobic surface: 428.459  Hydrophilic surface: 109.241
 
 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.