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OAKWOOD-ZINC02580976

 MMsINC code: MMs02546981
Type: Neutral
Formula: C22H25F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N(C(OCc1ccccc1)=O)C)CN1CCCC1
InChI:   InChI=1/C22H25F3N2O2/c1-26(21(28)29-16-17-8-3-2-4-9-17)20(15-27-12-5-6-13-27)18-10-7-11-19(14-18)22(23,24)25/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.448 g/mol  logS: -4.77656  SlogP: 5.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114977  Sterimol/B1: 3.05724  Sterimol/B2: 5.23744  Sterimol/B3: 5.48542
  Sterimol/B4: 7.1669  Sterimol/L: 16.6397 
 
 Surface and Volume Properties
  Accessible surface: 664.276  Positive charged surface: 381.401  Negative charged surface: 282.875  Volume: 374.875
  Hydrophobic surface: 526.154  Hydrophilic surface: 138.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02546982
OAKWOOD-ZINC02580976