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COMGENEX-ZINC05096684

 MMsINC code: MMs01174597
Type: Ionized
Formula: C20H31F3N3O2+
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OCC)\NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C20H30F3N3O2/c1-5-26(6-2)13-9-10-15(4)24-19(28-7-3)25-18(27)16-11-8-12-17(14-16)20(21,22)23/h8,11-12,14-15H,5-7,9-10,13H2,1-4H3,(H,24,25,27)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.481 g/mol  logS: -4.73234  SlogP: 3.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127695  Sterimol/B1: 2.3992  Sterimol/B2: 3.89382  Sterimol/B3: 6.00656
  Sterimol/B4: 10.2541  Sterimol/L: 16.4841 
 
 Surface and Volume Properties
  Accessible surface: 713.512  Positive charged surface: 456.018  Negative charged surface: 257.494  Volume: 391.5
  Hydrophobic surface: 484.805  Hydrophilic surface: 228.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01174596
COMGENEX-ZINC05096684