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COMGENEX-ZINC06871548

 MMsINC code: MMs01218691
Type: Neutral
Formula: C22H24F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1C)C(=O)NCC
InChI:   InChI=1/C22H24F3N3O2/c1-3-26-21(29)28(13-16-8-6-9-17(11-16)22(23,24)25)14-18-12-20(27-30-18)19-10-5-4-7-15(19)2/h4-11,18H,3,12-14H2,1-2H3,(H,26,29)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.447 g/mol  logS: -5.48148  SlogP: 5.31642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526023  Sterimol/B1: 2.46808  Sterimol/B2: 2.56494  Sterimol/B3: 5.18176
  Sterimol/B4: 9.36682  Sterimol/L: 19.3322 
 
 Surface and Volume Properties
  Accessible surface: 688.51  Positive charged surface: 383.169  Negative charged surface: 305.34  Volume: 383.125
  Hydrophobic surface: 512.287  Hydrophilic surface: 176.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.