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PUBCHEM-ZINC04700385

 MMsINC code: MMs03160015
Type: Ionized
Formula: C16H20NO2+
SMILES:   O(c1cc(ccc1)C[NH2+]CCOC)c1ccccc1
InChI:   InChI=1/C16H19NO2/c1-18-11-10-17-13-14-6-5-9-16(12-14)19-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.341 g/mol  logS: -3.02634  SlogP: 2.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606074  Sterimol/B1: 2.41108  Sterimol/B2: 3.5816  Sterimol/B3: 3.64031
  Sterimol/B4: 7.00698  Sterimol/L: 16.6765 
 
 Surface and Volume Properties
  Accessible surface: 547.08  Positive charged surface: 401.382  Negative charged surface: 145.699  Volume: 275.75
  Hydrophobic surface: 513.455  Hydrophilic surface: 33.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03160014
PUBCHEM-ZINC04700385