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COMGENEX-ZINC04792592

 MMsINC code: MMs01160984
Type: Neutral
Formula: C21H19F3N4O2
SMILES:   FC(F)(F)c1cc(NC(=O)N2CCCC2c2onc(n2)-c2ccc(cc2)C)ccc1
InChI:   InChI=1/C21H19F3N4O2/c1-13-7-9-14(10-8-13)18-26-19(30-27-18)17-6-3-11-28(17)20(29)25-16-5-2-4-15(12-16)21(22,23)24/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.403 g/mol  logS: -6.9718  SlogP: 5.83982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782695  Sterimol/B1: 3.87121  Sterimol/B2: 4.2442  Sterimol/B3: 5.32648
  Sterimol/B4: 8.4054  Sterimol/L: 16.8079 
 
 Surface and Volume Properties
  Accessible surface: 675.225  Positive charged surface: 357.86  Negative charged surface: 317.364  Volume: 364.125
  Hydrophobic surface: 509.931  Hydrophilic surface: 165.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.