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PUBCHEM-ZINC05832833

 MMsINC code: MMs03406370
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(C)c1c2CC([NH+](CCC)CCC)Cc2c(OC)cc1
InChI:   InChI=1/C17H27NO2/c1-5-9-18(10-6-2)13-11-14-15(12-13)17(20-4)8-7-16(14)19-3/h7-8,13H,5-6,9-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.636  SlogP: 1.87584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594223  Sterimol/B1: 2.97119  Sterimol/B2: 3.5068  Sterimol/B3: 3.64672
  Sterimol/B4: 8.57778  Sterimol/L: 13.7346 
 
 Surface and Volume Properties
  Accessible surface: 569.443  Positive charged surface: 472.642  Negative charged surface: 96.8011  Volume: 310.875
  Hydrophobic surface: 504.844  Hydrophilic surface: 64.599
 
 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:


MMs03406369
PUBCHEM-ZINC05832833