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MAYBRIDGE-ZINC01030776

 MMsINC code: MMs02149458
Type: Neutral
Formula: C19H19F3N4O3
SMILES:   FC(F)(F)c1nc(ncc1)N1CCC(CC1)C(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C19H19F3N4O3/c20-19(21,22)16-3-6-23-18(25-16)26-7-4-13(5-8-26)17(27)24-10-12-1-2-14-15(9-12)29-11-28-14/h1-3,6,9,13H,4-5,7-8,10-11H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.38 g/mol  logS: -4.23079  SlogP: 3.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373504  Sterimol/B1: 2.92034  Sterimol/B2: 3.80108  Sterimol/B3: 4.30281
  Sterimol/B4: 6.36426  Sterimol/L: 19.1403 
 
 Surface and Volume Properties
  Accessible surface: 654.019  Positive charged surface: 415.263  Negative charged surface: 238.755  Volume: 346.25
  Hydrophobic surface: 418.845  Hydrophilic surface: 235.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.