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COMGENEX-ZINC06872641

 MMsINC code: MMs01219521
Type: Neutral
Formula: C22H24F3N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccc(F)cc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C22H24F3N3O2/c1-22(2,3)26-21(29)28(12-15-6-9-17(24)10-19(15)25)13-18-11-20(27-30-18)14-4-7-16(23)8-5-14/h4-10,18H,11-13H2,1-3H3,(H,26,29)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=67.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.447 g/mol  logS: -5.49037  SlogP: 4.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661137  Sterimol/B1: 2.6378  Sterimol/B2: 2.71925  Sterimol/B3: 4.82347
  Sterimol/B4: 10.0442  Sterimol/L: 18.2286 
 
 Surface and Volume Properties
  Accessible surface: 659.623  Positive charged surface: 380.649  Negative charged surface: 278.975  Volume: 383.625
  Hydrophobic surface: 564.782  Hydrophilic surface: 94.841
 
 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.