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PUBCHEM-ZINC05679130

 MMsINC code: MMs03345212
Type: Ionized
Formula: C15H18N+
SMILES:   [NH3+]Cc1ccccc1-c1ccccc1CC
InChI:   InChI=1/C15H17N/c1-2-12-7-3-5-9-14(12)15-10-6-4-8-13(15)11-16/h3-10H,2,11,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -4.44093  SlogP: 2.92427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345838  Sterimol/B1: 2.25276  Sterimol/B2: 2.95296  Sterimol/B3: 4.57157
  Sterimol/B4: 7.51113  Sterimol/L: 11.7954 
 
 Surface and Volume Properties
  Accessible surface: 443.295  Positive charged surface: 309.569  Negative charged surface: 133.168  Volume: 239.5
  Hydrophobic surface: 358.345  Hydrophilic surface: 84.95
 
 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:


MMs03345211
PUBCHEM-ZINC05679130