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NCID-ZINC01634010

 MMsINC code: MMs02278070
Type: Tautomer
Formula: C13H27N4+3
SMILES:   [nH+]1ccccc1N(CC[NH+](C)C)CC[NH+](C)C
InChI:   InChI=1/C13H24N4/c1-15(2)9-11-17(12-10-16(3)4)13-7-5-6-8-14-13/h5-8H,9-12H2,1-4H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.387 g/mol  logS: -0.08802  SlogP: -2.4039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146773  Sterimol/B1: 2.37639  Sterimol/B2: 2.69671  Sterimol/B3: 4.83711
  Sterimol/B4: 8.17348  Sterimol/L: 13.5016 
 
 Surface and Volume Properties
  Accessible surface: 533.486  Positive charged surface: 490.48  Negative charged surface: 43.0065  Volume: 277.625
  Hydrophobic surface: 377.695  Hydrophilic surface: 155.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02278069
NCID-ZINC01634010