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CHEMDIV-ZINC04125740

 MMsINC code: MMs00928283
Type: Ionized
Formula: C22H24FN2O3+
SMILES:   Fc1ccc(cc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-9-11-17(23)12-10-15)18(21(27)22(25)28)20(26)16-7-4-3-5-8-16/h3-5,7-12,19,26H,6,13-14H2,1-2H3/p+1/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.443 g/mol  logS: -4.23285  SlogP: 1.8775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221748  Sterimol/B1: 4.36039  Sterimol/B2: 5.3415  Sterimol/B3: 6.00713
  Sterimol/B4: 6.68331  Sterimol/L: 15.7709 
 
 Surface and Volume Properties
  Accessible surface: 643.006  Positive charged surface: 430.032  Negative charged surface: 212.974  Volume: 376.625
  Hydrophobic surface: 466.417  Hydrophilic surface: 176.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00928276
CHEMDIV-ZINC04125740