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COMGENEX-ZINC06765137

 MMsINC code: MMs01200605
Type: Neutral
Formula: C21H23F2N3O2
SMILES:   Fc1cc(ccc1)C1=NOC(C1)CN(Cc1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C21H23F2N3O2/c1-14(2)24-21(27)26(12-15-6-8-17(22)9-7-15)13-19-11-20(25-28-19)16-4-3-5-18(23)10-16/h3-10,14,19H,11-13H2,1-2H3,(H,24,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=46.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.43 g/mol  logS: -4.86818  SlogP: 4.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600484  Sterimol/B1: 2.55228  Sterimol/B2: 3.13564  Sterimol/B3: 4.26123
  Sterimol/B4: 9.78029  Sterimol/L: 18.0666 
 
 Surface and Volume Properties
  Accessible surface: 659.807  Positive charged surface: 379.784  Negative charged surface: 280.023  Volume: 363.875
  Hydrophobic surface: 563.446  Hydrophilic surface: 96.361
 
 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.