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OAKWOOD-ZINC04716427

 MMsINC code: MMs02553317
Type: Tautomer
Formula: C10H17N2+
SMILES:   [nH+]1ccc(cc1N)CCCCC
InChI:   InChI=1/C10H16N2/c1-2-3-4-5-9-6-7-12-10(11)8-9/h6-8H,2-5H2,1H3,(H2,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -2.66929  SlogP: 1.81557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058493  Sterimol/B1: 2.72914  Sterimol/B2: 3.48445  Sterimol/B3: 3.71544
  Sterimol/B4: 4.33933  Sterimol/L: 13.5885 
 
 Surface and Volume Properties
  Accessible surface: 415.781  Positive charged surface: 334.79  Negative charged surface: 80.9909  Volume: 190.75
  Hydrophobic surface: 272.029  Hydrophilic surface: 143.752
 
 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:


MMs02553316
OAKWOOD-ZINC04716427