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COMGENEX-ZINC06690796

 MMsINC code: MMs01186331
Type: Neutral
Formula: C21H20F3N3O2
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)c1ccc(F)cc1)CCOC
InChI:   InChI=1/C21H20F3N3O2/c1-29-11-10-27(21(28)16-3-5-17(22)6-4-16)14-20-25-8-9-26(20)13-15-2-7-18(23)19(24)12-15/h2-9,12H,10-11,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=188.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.404 g/mol  logS: -4.31845  SlogP: 4.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207047  Sterimol/B1: 2.09212  Sterimol/B2: 5.22631  Sterimol/B3: 5.29896
  Sterimol/B4: 10.0825  Sterimol/L: 15.7783 
 
 Surface and Volume Properties
  Accessible surface: 624.459  Positive charged surface: 389.643  Negative charged surface: 234.816  Volume: 356.625
  Hydrophobic surface: 588.52  Hydrophilic surface: 35.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.