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PUBCHEM-ZINC05422400

 MMsINC code: MMs03264766
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH+]1(CCCC1c1cccnc1)CC
InChI:   InChI=1/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -0.85339  SlogP: 0.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181879  Sterimol/B1: 2.48162  Sterimol/B2: 2.51152  Sterimol/B3: 3.93604
  Sterimol/B4: 6.69865  Sterimol/L: 11.1912 
 
 Surface and Volume Properties
  Accessible surface: 394.204  Positive charged surface: 302.94  Negative charged surface: 91.2643  Volume: 199.125
  Hydrophobic surface: 337.933  Hydrophilic surface: 56.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03264765
PUBCHEM-ZINC05422400