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PUBCHEM-ZINC00293262

 MMsINC code: MMs02651086
Type: Ionized
Formula: C18H18FN2+
SMILES:   Fc1ccccc1C[NH+]1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C18H17FN2/c19-16-7-3-1-5-13(16)11-21-10-9-15-14-6-2-4-8-17(14)20-18(15)12-21/h1-8,20H,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.354 g/mol  logS: -3.92151  SlogP: 2.98097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083473  Sterimol/B1: 2.96244  Sterimol/B2: 3.43879  Sterimol/B3: 4.71864
  Sterimol/B4: 5.72842  Sterimol/L: 15.4891 
 
 Surface and Volume Properties
  Accessible surface: 514.273  Positive charged surface: 325.631  Negative charged surface: 182.936  Volume: 281.75
  Hydrophobic surface: 471.435  Hydrophilic surface: 42.838
 
 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:


MMs02651085
PUBCHEM-ZINC00293262