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PUBCHEM-ZINC01631193

 MMsINC code: MMs02816928
Type: Ionized
Formula: C14H21N2+
SMILES:   [NH+](CCn1c2c(cccc2)cc1)(CC)CC
InChI:   InChI=1/C14H20N2/c1-3-15(4-2)11-12-16-10-9-13-7-5-6-8-14(13)16/h5-10H,3-4,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.09671  SlogP: 1.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715968  Sterimol/B1: 2.27648  Sterimol/B2: 3.0415  Sterimol/B3: 3.80988
  Sterimol/B4: 7.13744  Sterimol/L: 13.6693 
 
 Surface and Volume Properties
  Accessible surface: 477.679  Positive charged surface: 319.805  Negative charged surface: 151.816  Volume: 248.375
  Hydrophobic surface: 401.672  Hydrophilic surface: 76.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02816927
PUBCHEM-ZINC01631193