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PUBCHEM-ZINC03760634

 MMsINC code: MMs03073259
Type: Neutral
Formula: C22H25F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H25F3N2O2/c1-26(2)19-8-6-15(7-9-19)20(27-12-10-16(11-13-27)21(28)29)17-4-3-5-18(14-17)22(23,24)25/h3-9,14,16,20H,10-13H2,1-2H3,(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.374 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: 0.149361  Sterimol/B1: 3.02222  Sterimol/B2: 5.36735  Sterimol/B3: 5.41973
  Sterimol/B4: 8.90999  Sterimol/L: 15.8905 
 
 Surface and Volume Properties
  Accessible surface: 652.543  Positive charged surface: 408.424  Negative charged surface: 244.12  Volume: 373.125
  Hydrophobic surface: 459.672  Hydrophilic surface: 192.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.