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IBS-ZINC06760707

 MMsINC code: MMs01971315
Type: Neutral
Formula: C22H23F3N4O
SMILES:   FC(F)(F)C1(N=C(N(C1=O)C1CCCCC1)c1ccccc1)Nc1nccc(c1)C
InChI:   InChI=1/C22H23F3N4O/c1-15-12-13-26-18(14-15)27-21(22(23,24)25)20(30)29(17-10-6-3-7-11-17)19(28-21)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,17H,3,6-7,10-11H2,1H3,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.447 g/mol  logS: -5.78387  SlogP: 5.10212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125821  Sterimol/B1: 4.06773  Sterimol/B2: 4.39398  Sterimol/B3: 5.79315
  Sterimol/B4: 5.95327  Sterimol/L: 15.9074 
 
 Surface and Volume Properties
  Accessible surface: 634.065  Positive charged surface: 376.405  Negative charged surface: 257.66  Volume: 372.875
  Hydrophobic surface: 501.586  Hydrophilic surface: 132.479
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.