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PUBCHEM-ZINC03686039

 MMsINC code: MMs03041399
Type: Ionized
Formula: C18H19FIN2+
SMILES:   Ic1ccccc1-c1[nH]c2c(cc(F)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C18H18FIN2/c19-12-8-9-17-15(11-12)13(5-3-4-10-21)18(22-17)14-6-1-2-7-16(14)20/h1-2,6-9,11,22H,3-5,10,21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.266 g/mol  logS: -5.462  SlogP: 4.14317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127635  Sterimol/B1: 2.42103  Sterimol/B2: 3.20653  Sterimol/B3: 6.60692
  Sterimol/B4: 9.4862  Sterimol/L: 14.1325 
 
 Surface and Volume Properties
  Accessible surface: 594.499  Positive charged surface: 347.487  Negative charged surface: 243.49  Volume: 321.625
  Hydrophobic surface: 493.625  Hydrophilic surface: 100.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03041398
PUBCHEM-ZINC03686039