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PUBCHEM-ZINC03760691

 MMsINC code: MMs03073277
Type: Neutral
Formula: C22H25F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H25F3N2O2/c1-26(2)19-9-5-16(6-10-19)20(27-13-11-17(12-14-27)21(28)29)15-3-7-18(8-4-15)22(23,24)25/h3-10,17,20H,11-14H2,1-2H3,(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1209 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: 0.158303  Sterimol/B1: 3.40969  Sterimol/B2: 4.56519  Sterimol/B3: 6.41156
  Sterimol/B4: 8.404  Sterimol/L: 14.9163 
 
 Surface and Volume Properties
  Accessible surface: 648.802  Positive charged surface: 407.941  Negative charged surface: 240.861  Volume: 376.625
  Hydrophobic surface: 454.61  Hydrophilic surface: 194.192
 
 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.