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MAYBRIDGE-ZINC04382974

 MMsINC code: MMs02173289
Type: Neutral
Formula: C21H24F3N3O
SMILES:   FC(F)(F)c1cc(ncc1C(=O)Nc1c(cccc1C)C)NC1CCCCC1
InChI:   InChI=1/C21H24F3N3O/c1-13-7-6-8-14(2)19(13)27-20(28)16-12-25-18(11-17(16)21(22,23)24)26-15-9-4-3-5-10-15/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.437 g/mol  logS: -5.05308  SlogP: 6.02564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665774  Sterimol/B1: 2.15795  Sterimol/B2: 3.54948  Sterimol/B3: 4.53732
  Sterimol/B4: 7.22785  Sterimol/L: 18.9232 
 
 Surface and Volume Properties
  Accessible surface: 629.775  Positive charged surface: 385.154  Negative charged surface: 244.621  Volume: 360
  Hydrophobic surface: 489.816  Hydrophilic surface: 139.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.