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PUBCHEM-ZINC05162245

 MMsINC code: MMs03217723
Type: Ionized
Formula: C9H15N2+
SMILES:   [NH3+]CCCc1ccccc1N
InChI:   InChI=1/C9H14N2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -1.00953  SlogP: 0.44327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914436  Sterimol/B1: 2.45735  Sterimol/B2: 2.55901  Sterimol/B3: 3.3314
  Sterimol/B4: 5.9035  Sterimol/L: 12.2089 
 
 Surface and Volume Properties
  Accessible surface: 376.964  Positive charged surface: 285.025  Negative charged surface: 91.9394  Volume: 171.375
  Hydrophobic surface: 245.499  Hydrophilic surface: 131.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03217722
PUBCHEM-ZINC05162245