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COMGENEX-ZINC06874145

 MMsINC code: MMs01220771
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5676 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: 0.0728569  Sterimol/B1: 2.44816  Sterimol/B2: 3.2721  Sterimol/B3: 4.24978
  Sterimol/B4: 10.71  Sterimol/L: 17.6884 
 
 Surface and Volume Properties
  Accessible surface: 636.562  Positive charged surface: 364.558  Negative charged surface: 272.004  Volume: 351.625
  Hydrophobic surface: 550.505  Hydrophilic surface: 86.057
 
 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.