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COMGENEX-ZINC06723915

 MMsINC code: MMs01194656
Type: Neutral
Formula: C21H20F3N3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1cc(F)c(F)cc1)C(C)C
InChI:   InChI=1/C21H20F3N3O/c1-14(2)27(21(28)16-5-3-4-6-17(16)22)13-20-25-9-10-26(20)12-15-7-8-18(23)19(24)11-15/h3-11,14H,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.405 g/mol  logS: -4.83023  SlogP: 4.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183954  Sterimol/B1: 3.19726  Sterimol/B2: 3.7816  Sterimol/B3: 4.90495
  Sterimol/B4: 7.40941  Sterimol/L: 16.2311 
 
 Surface and Volume Properties
  Accessible surface: 603.223  Positive charged surface: 334.467  Negative charged surface: 268.756  Volume: 352.75
  Hydrophobic surface: 526.683  Hydrophilic surface: 76.54
 
 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.