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PUBCHEM-ZINC00004992

 MMsINC code: MMs02625988
Type: Ionized
Formula: C13H17N2+
SMILES:   [nH+]1c[nH]cc1C(C)c1cccc(C)c1C
InChI:   InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.293 g/mol  logS: -3.07017  SlogP: 2.59744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236673  Sterimol/B1: 2.75596  Sterimol/B2: 3.93495  Sterimol/B3: 3.95744
  Sterimol/B4: 5.79128  Sterimol/L: 12.2019 
 
 Surface and Volume Properties
  Accessible surface: 434.262  Positive charged surface: 326.337  Negative charged surface: 107.925  Volume: 223.125
  Hydrophobic surface: 314.001  Hydrophilic surface: 120.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02625987
PUBCHEM-ZINC00004992