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IBS-ZINC06759913

 MMsINC code: MMs01970292
Type: Neutral
Formula: C22H22F3N3O2
SMILES:   FC(F)(F)C1(N=C(N(Cc2ccccc2)C1=O)c1ccccc1)NC(=O)CCCC
InChI:   InChI=1/C22H22F3N3O2/c1-2-3-14-18(29)26-21(22(23,24)25)20(30)28(15-16-10-6-4-7-11-16)19(27-21)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.431 g/mol  logS: -6.37493  SlogP: 4.7269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0895953  Sterimol/B1: 3.30582  Sterimol/B2: 5.59381  Sterimol/B3: 5.82914
  Sterimol/B4: 6.03597  Sterimol/L: 17.5191 
 
 Surface and Volume Properties
  Accessible surface: 662.111  Positive charged surface: 378.388  Negative charged surface: 283.723  Volume: 378.375
  Hydrophobic surface: 499.167  Hydrophilic surface: 162.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.