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CHEMBLOCK-ZINC00718807

 MMsINC code: MMs00508540
Type: Neutral
Formula: C19H25F3N6O
SMILES:   FC(F)(F)Oc1ccc(Nc2nc(nc(n2)NC(C)(C)C)N2CCCCC2)cc1
InChI:   InChI=1/C19H25F3N6O/c1-18(2,3)27-16-24-15(25-17(26-16)28-11-5-4-6-12-28)23-13-7-9-14(10-8-13)29-19(20,21)22/h7-10H,4-6,11-12H2,1-3H3,(H2,23,24,25,26,27)

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Potential Energy
Epot(MMFF94)=41.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.444 g/mol  logS: -6.52472  SlogP: 5.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069991  Sterimol/B1: 2.49083  Sterimol/B2: 4.10424  Sterimol/B3: 4.64409
  Sterimol/B4: 8.58454  Sterimol/L: 17.279 
 
 Surface and Volume Properties
  Accessible surface: 650.163  Positive charged surface: 408.899  Negative charged surface: 241.265  Volume: 370.25
  Hydrophobic surface: 410.178  Hydrophilic surface: 239.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.