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COMGENEX-ZINC06690794

 MMsINC code: MMs01186329
Type: Neutral
Formula: C18H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(C(C)C)C(=O)CC
InChI:   InChI=1/C18H22F3N3O/c1-4-17(25)24(13(2)3)12-16-22-8-9-23(16)11-14-6-5-7-15(10-14)18(19,20)21/h5-10,13H,4,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.388 g/mol  logS: -3.44307  SlogP: 4.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140651  Sterimol/B1: 2.31884  Sterimol/B2: 3.65563  Sterimol/B3: 4.63273
  Sterimol/B4: 8.84124  Sterimol/L: 15.0425 
 
 Surface and Volume Properties
  Accessible surface: 578.263  Positive charged surface: 337.286  Negative charged surface: 240.976  Volume: 326.875
  Hydrophobic surface: 374.401  Hydrophilic surface: 203.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.