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PUBCHEM-ZINC00215835

 MMsINC code: MMs02640723
Type: Ionized
Formula: C13H19N2O2+
SMILES:   O=[N+]([O-])c1cc(ccc1)C[NH+](CC(C)=C)CC
InChI:   InChI=1/C13H18N2O2/c1-4-14(9-11(2)3)10-12-6-5-7-13(8-12)15(16)17/h5-8H,2,4,9-10H2,1,3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -2.86256  SlogP: 1.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189346  Sterimol/B1: 2.49529  Sterimol/B2: 2.54738  Sterimol/B3: 4.8759
  Sterimol/B4: 6.73087  Sterimol/L: 13.6981 
 
 Surface and Volume Properties
  Accessible surface: 476.982  Positive charged surface: 272.31  Negative charged surface: 204.672  Volume: 249.125
  Hydrophobic surface: 332.246  Hydrophilic surface: 144.736
 
 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:


MMs02640722
PUBCHEM-ZINC00215835