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COMGENEX-ZINC06689713

 MMsINC code: MMs01184872
Type: Neutral
Formula: C22H21F4N3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccccc1C(F)(F)F)C(C)C
InChI:   InChI=1/C22H21F4N3O/c1-15(2)29(21(30)16-7-9-18(23)10-8-16)14-20-27-11-12-28(20)13-17-5-3-4-6-19(17)22(24,25)26/h3-12,15H,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=281.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.422 g/mol  logS: -5.29682  SlogP: 5.9844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871766  Sterimol/B1: 3.01589  Sterimol/B2: 3.48248  Sterimol/B3: 5.56935
  Sterimol/B4: 5.77562  Sterimol/L: 17.3732 
 
 Surface and Volume Properties
  Accessible surface: 607.539  Positive charged surface: 309.635  Negative charged surface: 297.905  Volume: 367.5
  Hydrophobic surface: 444.895  Hydrophilic surface: 162.644
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.