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COMGENEX-ZINC06874279

 MMsINC code: MMs01220896
Type: Neutral
Formula: C20H20F3N3O2
SMILES:   Fc1cc(F)ccc1C1=NOC(C1)CN(Cc1ccc(F)cc1)C(=O)NCC
InChI:   InChI=1/C20H20F3N3O2/c1-2-24-20(27)26(11-13-3-5-14(21)6-4-13)12-16-10-19(25-28-16)17-8-7-15(22)9-18(17)23/h3-9,16H,2,10-12H2,1H3,(H,24,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=44.4787 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: 0.0571409  Sterimol/B1: 2.48631  Sterimol/B2: 2.56221  Sterimol/B3: 4.96079
  Sterimol/B4: 9.5062  Sterimol/L: 18.4061 
 
 Surface and Volume Properties
  Accessible surface: 641.517  Positive charged surface: 367.876  Negative charged surface: 273.641  Volume: 349
  Hydrophobic surface: 560.463  Hydrophilic surface: 81.054
 
 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.