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ASINEX-ZINC01365669

 MMsINC code: MMs00248671
Type: Neutral
Formula: C22H24F3N3O2
SMILES:   FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)c1cc(ccc1)C
InChI:   InChI=1/C22H24F3N3O2/c1-15-6-5-9-18(14-15)28(21(30)22(23,24)25)19(16-10-12-26-13-11-16)20(29)27-17-7-3-2-4-8-17/h5-6,9-14,17,19H,2-4,7-8H2,1H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.447 g/mol  logS: -5.19136  SlogP: 4.99092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213412  Sterimol/B1: 2.34266  Sterimol/B2: 3.11962  Sterimol/B3: 7.41089
  Sterimol/B4: 8.21962  Sterimol/L: 15.1613 
 
 Surface and Volume Properties
  Accessible surface: 632.602  Positive charged surface: 414.12  Negative charged surface: 218.482  Volume: 377.875
  Hydrophobic surface: 484.504  Hydrophilic surface: 148.098
 
 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.