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COMGENEX-ZINC06874277

 MMsINC code: MMs01220894
Type: Neutral
Formula: C21H22F3N3O2
SMILES:   Fc1cc(F)ccc1C1=NOC(C1)CN(Cc1ccccc1F)C(=O)NC(C)C
InChI:   InChI=1/C21H22F3N3O2/c1-13(2)25-21(28)27(11-14-5-3-4-6-18(14)23)12-16-10-20(26-29-16)17-8-7-15(22)9-19(17)24/h3-9,13,16H,10-12H2,1-2H3,(H,25,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=54.7416 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: 0.0570741  Sterimol/B1: 2.5521  Sterimol/B2: 3.14202  Sterimol/B3: 4.18881
  Sterimol/B4: 10.0149  Sterimol/L: 18.1324 
 
 Surface and Volume Properties
  Accessible surface: 650.668  Positive charged surface: 383.893  Negative charged surface: 266.775  Volume: 368.875
  Hydrophobic surface: 559.898  Hydrophilic surface: 90.77
 
 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.