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PUBCHEM-ZINC02178115

 MMsINC code: MMs02881650
Type: Ionized
Formula: C19H25FNO2+
SMILES:   Fc1ccc(cc1)COc1ccccc1C[NH2+]CCCOCC
InChI:   InChI=1/C19H24FNO2/c1-2-22-13-5-12-21-14-17-6-3-4-7-19(17)23-15-16-8-10-18(20)11-9-16/h3-4,6-11,21H,2,5,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.412 g/mol  logS: -3.88587  SlogP: 3.4275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792794  Sterimol/B1: 2.62017  Sterimol/B2: 4.07814  Sterimol/B3: 4.95298
  Sterimol/B4: 6.1619  Sterimol/L: 16.946 
 
 Surface and Volume Properties
  Accessible surface: 597.032  Positive charged surface: 416.081  Negative charged surface: 180.95  Volume: 330.125
  Hydrophobic surface: 542.93  Hydrophilic surface: 54.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02881649
PUBCHEM-ZINC02178115