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COMGENEX-ZINC06688139

 MMsINC code: MMs01182950
Type: Neutral
Formula: C18H23F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CNCCN1CCOCC1
InChI:   InChI=1/C18H23F3N4O/c19-18(20,21)16-3-1-15(2-4-16)14-25-8-6-23-17(25)13-22-5-7-24-9-11-26-12-10-24/h1-4,6,8,22H,5,7,9-14H2

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Potential Energy
Epot(MMFF94)=92.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.403 g/mol  logS: -2.46925  SlogP: 3.2163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048321  Sterimol/B1: 2.77545  Sterimol/B2: 4.48323  Sterimol/B3: 5.65739
  Sterimol/B4: 6.22585  Sterimol/L: 17.7303 
 
 Surface and Volume Properties
  Accessible surface: 633.259  Positive charged surface: 420.93  Negative charged surface: 212.329  Volume: 339.125
  Hydrophobic surface: 450.819  Hydrophilic surface: 182.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01182951
COMGENEX-ZINC06688139