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PUBCHEM-ZINC05888487

 MMsINC code: MMs03430360
Type: Ionized
Formula: C20H20F3N4O2+
SMILES:   FC(F)(F)c1cc(NC(=O)C[NH+](Cc2nc(O)c3c(n2)cccc3)CC)ccc1
InChI:   InChI=1/C20H19F3N4O2/c1-2-27(11-17-25-16-9-4-3-8-15(16)19(29)26-17)12-18(28)24-14-7-5-6-13(10-14)20(21,22)23/h3-10H,2,11-12H2,1H3,(H,24,28)(H,25,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.4 g/mol  logS: -5.1428  SlogP: 2.9756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734552  Sterimol/B1: 2.40893  Sterimol/B2: 3.21341  Sterimol/B3: 6.40883
  Sterimol/B4: 7.0033  Sterimol/L: 18.7927 
 
 Surface and Volume Properties
  Accessible surface: 662.357  Positive charged surface: 355.933  Negative charged surface: 300.962  Volume: 360.375
  Hydrophobic surface: 412.079  Hydrophilic surface: 250.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03430359
PUBCHEM-ZINC05888487