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COMGENEX-ZINC06677690

 MMsINC code: MMs01180193
Type: Neutral
Formula: C23H22F3N3O
SMILES:   FC(F)(F)CN(C(=O)C1CCc2c(C1)cccc2)Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C23H22F3N3O/c24-23(25,26)15-29(14-20-13-27-21(28-20)17-7-2-1-3-8-17)22(30)19-11-10-16-6-4-5-9-18(16)12-19/h1-9,13,19H,10-12,14-15H2,(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.443 g/mol  logS: -6.23575  SlogP: 5.45894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983751  Sterimol/B1: 2.12493  Sterimol/B2: 4.71493  Sterimol/B3: 5.14719
  Sterimol/B4: 6.51697  Sterimol/L: 18.9193 
 
 Surface and Volume Properties
  Accessible surface: 654.961  Positive charged surface: 362.523  Negative charged surface: 292.437  Volume: 378
  Hydrophobic surface: 506.103  Hydrophilic surface: 148.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.