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NIH-ZINC04058689

 MMsINC code: MMs02530109
Type: Ionized
Formula: C23H28F3N2O3+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](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/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.482 g/mol  logS: -4.5474  SlogP: 2.7544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026493  Sterimol/B1: 3.44629  Sterimol/B2: 3.74336  Sterimol/B3: 3.98227
  Sterimol/B4: 4.90595  Sterimol/L: 24.2122 
 
 Surface and Volume Properties
  Accessible surface: 746.906  Positive charged surface: 463.077  Negative charged surface: 283.828  Volume: 405.875
  Hydrophobic surface: 530.565  Hydrophilic surface: 216.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02530108
NIH-ZINC04058689