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COMGENEX-ZINC06874146

 MMsINC code: MMs01220772
Type: Neutral
Formula: C20H20F3N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1cc(F)ccc1)C(=O)NCC
InChI:   InChI=1/C20H20F3N3O2/c1-2-24-20(27)26(11-14-6-7-16(22)9-18(14)23)12-17-10-19(25-28-17)13-4-3-5-15(21)8-13/h3-9,17H,2,10-12H2,1H3,(H,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=45.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.393 g/mol  logS: -4.83595  SlogP: 4.095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551619  Sterimol/B1: 2.49362  Sterimol/B2: 2.56231  Sterimol/B3: 4.88243
  Sterimol/B4: 9.74527  Sterimol/L: 18.1333 
 
 Surface and Volume Properties
  Accessible surface: 633.686  Positive charged surface: 364.833  Negative charged surface: 268.853  Volume: 350.625
  Hydrophobic surface: 554.276  Hydrophilic surface: 79.41
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.