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PUBCHEM-ZINC03736381

 MMsINC code: MMs03063872
Type: Ionized
Formula: C18H19N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1ccccc1C
InChI:   InChI=1/C18H18N2/c1-12-6-2-3-7-13(12)17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.9695  SlogP: 2.78069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158062  Sterimol/B1: 2.21624  Sterimol/B2: 4.88018  Sterimol/B3: 5.24652
  Sterimol/B4: 6.33687  Sterimol/L: 14.0227 
 
 Surface and Volume Properties
  Accessible surface: 506.843  Positive charged surface: 329.491  Negative charged surface: 171.499  Volume: 278.625
  Hydrophobic surface: 456.356  Hydrophilic surface: 50.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03063871
PUBCHEM-ZINC03736381