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IFLAB-ZINC04329708

 MMsINC code: MMs02042214
Type: Neutral
Formula: C21H23FN6O2
SMILES:   Fc1ccc(Nc2nc(nc(n2)Nc2ccc(OCC)cc2)N2CCOCC2)cc1
InChI:   InChI=1/C21H23FN6O2/c1-2-30-18-9-7-17(8-10-18)24-20-25-19(23-16-5-3-15(22)4-6-16)26-21(27-20)28-11-13-29-14-12-28/h3-10H,2,11-14H2,1H3,(H2,23,24,25,26,27)

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Potential Energy
Epot(MMFF94)=79.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.453 g/mol  logS: -6.38752  SlogP: 3.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315301  Sterimol/B1: 2.89753  Sterimol/B2: 3.38263  Sterimol/B3: 3.99165
  Sterimol/B4: 9.17184  Sterimol/L: 18.9623 
 
 Surface and Volume Properties
  Accessible surface: 691.391  Positive charged surface: 479.819  Negative charged surface: 211.572  Volume: 380.625
  Hydrophobic surface: 559.401  Hydrophilic surface: 131.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.