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COMGENEX-ZINC06723845

 MMsINC code: MMs01194586
Type: Neutral
Formula: C20H19F2N3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1ccc(F)cc1)CC
InChI:   InChI=1/C20H19F2N3O/c1-2-24(20(26)17-5-3-4-6-18(17)22)14-19-23-11-12-25(19)13-15-7-9-16(21)10-8-15/h3-12H,2,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=87.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.388 g/mol  logS: -4.20804  SlogP: 4.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162657  Sterimol/B1: 2.22466  Sterimol/B2: 4.38931  Sterimol/B3: 4.98906
  Sterimol/B4: 7.57966  Sterimol/L: 16.1419 
 
 Surface and Volume Properties
  Accessible surface: 578.36  Positive charged surface: 338.091  Negative charged surface: 240.269  Volume: 333
  Hydrophobic surface: 511.468  Hydrophilic surface: 66.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.