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PUBCHEM-ZINC01365664

 MMsINC code: MMs02799859
Type: Neutral
Formula: C21H22F3N3O2
SMILES:   FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)c1ccccc1
InChI:   InChI=1/C21H22F3N3O2/c22-21(23,24)20(29)27(17-9-5-2-6-10-17)18(15-11-13-25-14-12-15)19(28)26-16-7-3-1-4-8-16/h2,5-6,9-14,16,18H,1,3-4,7-8H2,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.42 g/mol  logS: -4.71744  SlogP: 4.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127085  Sterimol/B1: 3.10024  Sterimol/B2: 5.61066  Sterimol/B3: 5.62695
  Sterimol/B4: 6.2761  Sterimol/L: 15.6661 
 
 Surface and Volume Properties
  Accessible surface: 606.393  Positive charged surface: 388.256  Negative charged surface: 218.137  Volume: 359.875
  Hydrophobic surface: 462.07  Hydrophilic surface: 144.323
 
 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.