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PUBCHEM-ZINC05564238

 MMsINC code: MMs03308093
Type: Neutral
Formula: C13H20N3+
SMILES:   [n+]1(c2c([nH]c1)cccc2)CCN(CC)CC
InChI:   InChI=1/C13H19N3/c1-3-15(4-2)9-10-16-11-14-12-7-5-6-8-13(12)16/h5-8,11H,3-4,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -2.22651  SlogP: 2.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890562  Sterimol/B1: 2.52043  Sterimol/B2: 2.67078  Sterimol/B3: 4.23262
  Sterimol/B4: 5.9752  Sterimol/L: 13.139 
 
 Surface and Volume Properties
  Accessible surface: 464.602  Positive charged surface: 351.031  Negative charged surface: 113.571  Volume: 239.25
  Hydrophobic surface: 348.581  Hydrophilic surface: 116.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03308094
PUBCHEM-ZINC05564238