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COMGENEX-ZINC06874280

 MMsINC code: MMs01220897
Type: Neutral
Formula: C21H22F3N3O2
SMILES:   Fc1cc(F)ccc1C1=NOC(C1)CN(Cc1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C21H22F3N3O2/c1-13(2)25-21(28)27(11-14-3-5-15(22)6-4-14)12-17-10-20(26-29-17)18-8-7-16(23)9-19(18)24/h3-9,13,17H,10-12H2,1-2H3,(H,25,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=47.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.42 g/mol  logS: -5.16316  SlogP: 4.4835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905043  Sterimol/B1: 2.42515  Sterimol/B2: 2.60389  Sterimol/B3: 4.80881
  Sterimol/B4: 10.3165  Sterimol/L: 17.9812 
 
 Surface and Volume Properties
  Accessible surface: 663.512  Positive charged surface: 370.981  Negative charged surface: 292.532  Volume: 367.75
  Hydrophobic surface: 561.864  Hydrophilic surface: 101.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.