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PUBCHEM-ZINC05285345

 MMsINC code: MMs03233063
Type: Neutral
Formula: C13H16N3+
SMILES:   [n+]12cc([nH]c1n(c1c2cccc1)CCC)C
InChI:   InChI=1/C13H15N3/c1-3-8-15-11-6-4-5-7-12(11)16-9-10(2)14-13(15)16/h4-7,9H,3,8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.292 g/mol  logS: -3.20346  SlogP: 2.69292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551403  Sterimol/B1: 2.31085  Sterimol/B2: 2.4243  Sterimol/B3: 3.08905
  Sterimol/B4: 9.16233  Sterimol/L: 12.0896 
 
 Surface and Volume Properties
  Accessible surface: 447.701  Positive charged surface: 323.735  Negative charged surface: 123.966  Volume: 224.75
  Hydrophobic surface: 357.725  Hydrophilic surface: 89.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs03233064
PUBCHEM-ZINC05285345