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CHEMBRIDGE-ZINC01070871

 MMsINC code: MMs00658176
Type: Neutral
Formula: C22H24F4N6O
SMILES:   FC(F)C1Nc2n(nc(c2)C(=O)Nc2c(n(nc2C)Cc2ccccc2C)C)C(C1)C(F)F
InChI:   InChI=1/C22H24F4N6O/c1-11-6-4-5-7-14(11)10-31-13(3)19(12(2)29-31)28-22(33)16-9-18-27-15(20(23)24)8-17(21(25)26)32(18)30-16/h4-7,9,15,17,20-21,27H,8,10H2,1-3H3,(H,28,33)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.467 g/mol  logS: -4.55104  SlogP: 5.76266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558861  Sterimol/B1: 3.05376  Sterimol/B2: 3.82321  Sterimol/B3: 4.53068
  Sterimol/B4: 6.81651  Sterimol/L: 18.5308 
 
 Surface and Volume Properties
  Accessible surface: 708.803  Positive charged surface: 406.681  Negative charged surface: 302.122  Volume: 404.125
  Hydrophobic surface: 490.412  Hydrophilic surface: 218.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.