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COMGENEX-ZINC04381734

 MMsINC code: MMs01135599
Type: Neutral
Formula: C20H23F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)NCCCC
InChI:   InChI=1/C20H23F3N4O2/c1-2-3-8-24-19(29)27-9-7-16-15(12-27)18(28)26-17(25-16)11-13-5-4-6-14(10-13)20(21,22)23/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,24,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=25.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.424 g/mol  logS: -4.84367  SlogP: 3.55717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723426  Sterimol/B1: 3.90749  Sterimol/B2: 4.07501  Sterimol/B3: 5.18036
  Sterimol/B4: 5.47658  Sterimol/L: 20.0446 
 
 Surface and Volume Properties
  Accessible surface: 673.33  Positive charged surface: 424.188  Negative charged surface: 249.141  Volume: 361.5
  Hydrophobic surface: 430.134  Hydrophilic surface: 243.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.