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COMGENEX-ZINC06800995

 MMsINC code: MMs01210313
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)-c1ncnc(N(C)C)c1NC(=O)C1CCCC1
InChI:   InChI=1/C19H21F3N4O/c1-26(2)17-16(25-18(27)12-6-3-4-7-12)15(23-11-24-17)13-8-5-9-14(10-13)19(20,21)22/h5,8-12H,3-4,6-7H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -5.51953  SlogP: 4.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927349  Sterimol/B1: 2.26036  Sterimol/B2: 3.11878  Sterimol/B3: 3.7868
  Sterimol/B4: 10.1698  Sterimol/L: 13.7932 
 
 Surface and Volume Properties
  Accessible surface: 587.333  Positive charged surface: 379.964  Negative charged surface: 204.859  Volume: 338.25
  Hydrophobic surface: 408.751  Hydrophilic surface: 178.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.