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CHEMBRIDGE-ZINC04747566

 MMsINC code: MMs00782863
Type: Ionized
Formula: C19H24FN2O+
SMILES:   Fc1ccccc1C[NH+]1CCC(Nc2ccccc2OC)CC1
InChI:   InChI=1/C19H23FN2O/c1-23-19-9-5-4-8-18(19)21-16-10-12-22(13-11-16)14-15-6-2-3-7-17(15)20/h2-9,16,21H,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.412 g/mol  logS: -3.72048  SlogP: 2.7601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101596  Sterimol/B1: 2.53528  Sterimol/B2: 3.71365  Sterimol/B3: 4.8278
  Sterimol/B4: 7.47151  Sterimol/L: 16.5854 
 
 Surface and Volume Properties
  Accessible surface: 590.338  Positive charged surface: 424.397  Negative charged surface: 165.941  Volume: 322.125
  Hydrophobic surface: 563.306  Hydrophilic surface: 27.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00782862
CHEMBRIDGE-ZINC04747566