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PUBCHEM-ZINC06133995

 MMsINC code: MMs03554151
Type: Neutral
Formula: C22H24ClFN6O2
SMILES:   Clc1ccc(N(C(=O)Cn2nc(nn2)-c2ccc(F)cc2)CC(=O)NCCC(C)C)cc1
InChI:   InChI=1/C22H24ClFN6O2/c1-15(2)11-12-25-20(31)13-29(19-9-5-17(23)6-10-19)21(32)14-30-27-22(26-28-30)16-3-7-18(24)8-4-16/h3-10,15H,11-14H2,1-2H3,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.925 g/mol  logS: -6.56683  SlogP: 3.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775757  Sterimol/B1: 2.78836  Sterimol/B2: 3.3865  Sterimol/B3: 4.99765
  Sterimol/B4: 12.3444  Sterimol/L: 19.1713 
 
 Surface and Volume Properties
  Accessible surface: 772.927  Positive charged surface: 419.839  Negative charged surface: 353.089  Volume: 417.75
  Hydrophobic surface: 601.39  Hydrophilic surface: 171.537
 
 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.