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PUBCHEM-ZINC06711368

 MMsINC code: MMs03846293
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5919 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: 0.19687  Sterimol/B1: 2.41635  Sterimol/B2: 3.3398  Sterimol/B3: 3.77834
  Sterimol/B4: 7.06709  Sterimol/L: 11.1257 
 
 Surface and Volume Properties
  Accessible surface: 393.487  Positive charged surface: 308.967  Negative charged surface: 84.5198  Volume: 198.375
  Hydrophobic surface: 335.507  Hydrophilic surface: 57.98
 
 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:


MMs03846292
PUBCHEM-ZINC06711368