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NIH-ZINC04058689

 MMsINC code: MMs02530108
Type: Neutral
Formula: C23H27F3N2O3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)CC(O)COc2ccc(cc2)C(=O)CC)ccc1
InChI:   InChI=1/C23H27F3N2O3/c1-2-22(30)17-6-8-21(9-7-17)31-16-20(29)15-27-10-12-28(13-11-27)19-5-3-4-18(14-19)23(24,25)26/h3-9,14,20,29H,2,10-13,15-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.474 g/mol  logS: -4.57179  SlogP: 4.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253852  Sterimol/B1: 2.82484  Sterimol/B2: 4.38584  Sterimol/B3: 4.81847
  Sterimol/B4: 5.05446  Sterimol/L: 23.6417 
 
 Surface and Volume Properties
  Accessible surface: 730.009  Positive charged surface: 436.985  Negative charged surface: 293.024  Volume: 400.25
  Hydrophobic surface: 513.105  Hydrophilic surface: 216.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02530109
NIH-ZINC04058689