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CHEMBRIDGE-ZINC04809744

 MMsINC code: MMs00788300
Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1ccccc1C1N(CC=C)C(=O)c2[nH]nc(c12)-c1cc(C)c(cc1O)C
InChI:   InChI=1/C22H20FN3O2/c1-4-9-26-21(14-7-5-6-8-16(14)23)18-19(24-25-20(18)22(26)28)15-10-12(2)13(3)11-17(15)27/h4-8,10-11,21,27H,1,9H2,2-3H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=98.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -5.67656  SlogP: 4.36494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275849  Sterimol/B1: 2.60443  Sterimol/B2: 3.52589  Sterimol/B3: 7.0248
  Sterimol/B4: 7.69791  Sterimol/L: 14.4348 
 
 Surface and Volume Properties
  Accessible surface: 605.449  Positive charged surface: 357.76  Negative charged surface: 247.689  Volume: 353.5
  Hydrophobic surface: 408.916  Hydrophilic surface: 196.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.