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OAKWOOD-ZINC04716454

 MMsINC code: MMs02553351
Type: Tautomer
Formula: C14H25N2+
SMILES:   [nH+]1ccc(cc1N)C(CCCC)CCCC
InChI:   InChI=1/C14H24N2/c1-3-5-7-12(8-6-4-2)13-9-10-16-14(15)11-13/h9-12H,3-8H2,1-2H3,(H2,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -4.73017  SlogP: 3.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152494  Sterimol/B1: 3.41474  Sterimol/B2: 4.62842  Sterimol/B3: 4.8148
  Sterimol/B4: 6.86324  Sterimol/L: 13.316 
 
 Surface and Volume Properties
  Accessible surface: 520.284  Positive charged surface: 424.685  Negative charged surface: 95.5993  Volume: 259.625
  Hydrophobic surface: 354.569  Hydrophilic surface: 165.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs02553350
OAKWOOD-ZINC04716454