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PUBCHEM-ZINC05425190

 MMsINC code: MMs03266400
Type: Ionized
Formula: C10H17N2+
SMILES:   [NH+]1(CCCC1)Cc1n(ccc1)C
InChI:   InChI=1/C10H16N2/c1-11-6-4-5-10(11)9-12-7-2-3-8-12/h4-6H,2-3,7-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.92817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -0.27447  SlogP: 0.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114743  Sterimol/B1: 1.969  Sterimol/B2: 2.73856  Sterimol/B3: 3.62977
  Sterimol/B4: 5.87696  Sterimol/L: 11.4916 
 
 Surface and Volume Properties
  Accessible surface: 387.683  Positive charged surface: 307.171  Negative charged surface: 80.5123  Volume: 187.25
  Hydrophobic surface: 338.942  Hydrophilic surface: 48.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03266399
PUBCHEM-ZINC05425190