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COMGENEX-ZINC00746483

 MMsINC code: MMs01127097
Type: Neutral
Formula: C22H24F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)Nc1cc(C(=O)NC(C)C)c(N2CCCC2)cc1
InChI:   InChI=1/C22H24F3N3O2/c1-14(2)26-21(30)18-13-17(8-9-19(18)28-10-3-4-11-28)27-20(29)15-6-5-7-16(12-15)22(23,24)25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.447 g/mol  logS: -5.69176  SlogP: 5.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534237  Sterimol/B1: 2.26816  Sterimol/B2: 3.33075  Sterimol/B3: 4.98023
  Sterimol/B4: 9.67234  Sterimol/L: 17.4668 
 
 Surface and Volume Properties
  Accessible surface: 697.737  Positive charged surface: 406.223  Negative charged surface: 291.514  Volume: 380.125
  Hydrophobic surface: 474.282  Hydrophilic surface: 223.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.