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PUBCHEM-ZINC03763633

 MMsINC code: MMs03074193
Type: Neutral
Formula: C22H25F3N2O2
SMILES:   FC(F)(F)c1ccccc1C(N1CC(CCC1)C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H25F3N2O2/c1-26(2)17-11-9-15(10-12-17)20(27-13-5-6-16(14-27)21(28)29)18-7-3-4-8-19(18)22(23,24)25/h3-4,7-12,16,20H,5-6,13-14H2,1-2H3,(H,28,29)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.448 g/mol  logS: -4.31289  SlogP: 5.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171493  Sterimol/B1: 3.32964  Sterimol/B2: 4.88282  Sterimol/B3: 5.56858
  Sterimol/B4: 7.14957  Sterimol/L: 16.6176 
 
 Surface and Volume Properties
  Accessible surface: 627.985  Positive charged surface: 411.321  Negative charged surface: 216.664  Volume: 372.25
  Hydrophobic surface: 463.331  Hydrophilic surface: 164.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.