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PUBCHEM-ZINC04927475

 MMsINC code: MMs03184693
Type: Neutral
Formula: C21H23F3N4O2
SMILES:   FC(F)(F)c1ccc(NC(=O)NC2(CCCCC2)C(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C21H23F3N4O2/c22-21(23,24)16-6-8-17(9-7-16)27-19(30)28-20(10-2-1-3-11-20)18(29)26-14-15-5-4-12-25-13-15/h4-9,12-13H,1-3,10-11,14H2,(H,26,29)(H2,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.435 g/mol  logS: -4.63821  SlogP: 4.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131801  Sterimol/B1: 3.29918  Sterimol/B2: 3.59031  Sterimol/B3: 4.42299
  Sterimol/B4: 9.5121  Sterimol/L: 15.2431 
 
 Surface and Volume Properties
  Accessible surface: 658.651  Positive charged surface: 396.895  Negative charged surface: 261.755  Volume: 374.625
  Hydrophobic surface: 473.807  Hydrophilic surface: 184.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.