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COMGENEX-ZINC06869795

 MMsINC code: MMs01218054
Type: Neutral
Formula: C20H21F3N4O2
SMILES:   FC(F)(F)c1ccc(cc1)CN(CC1ON=C(C1)c1ncccc1)C(=O)NCC
InChI:   InChI=1/C20H21F3N4O2/c1-2-24-19(28)27(12-14-6-8-15(9-7-14)20(21,22)23)13-16-11-18(26-29-16)17-5-3-4-10-25-17/h3-10,16H,2,11-13H2,1H3,(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.408 g/mol  logS: -3.90234  SlogP: 4.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756509  Sterimol/B1: 2.51414  Sterimol/B2: 3.04623  Sterimol/B3: 4.82425
  Sterimol/B4: 10.3742  Sterimol/L: 18.6762 
 
 Surface and Volume Properties
  Accessible surface: 672.898  Positive charged surface: 383.661  Negative charged surface: 289.237  Volume: 366.75
  Hydrophobic surface: 462.882  Hydrophilic surface: 210.016
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.