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PUBCHEM-ZINC02018455

 MMsINC code: MMs02854096
Type: Ionized
Formula: C16H25N2+
SMILES:   [NH+](CCc1c2c([nH]c1)cccc2)(CCC)CCC
InChI:   InChI=1/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -2.64127  SlogP: 2.41527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854373  Sterimol/B1: 2.03635  Sterimol/B2: 2.99264  Sterimol/B3: 3.75614
  Sterimol/B4: 8.92061  Sterimol/L: 14.3781 
 
 Surface and Volume Properties
  Accessible surface: 542.552  Positive charged surface: 383.401  Negative charged surface: 154.782  Volume: 283
  Hydrophobic surface: 442.025  Hydrophilic surface: 100.527
 
 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:


MMs02854095
PUBCHEM-ZINC02018455