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PUBCHEM-ZINC05679076

 MMsINC code: MMs03345190
Type: Ionized
Formula: C15H18N+
SMILES:   [NH3+]Cc1ccc(cc1)-c1ccccc1CC
InChI:   InChI=1/C15H17N/c1-2-13-5-3-4-6-15(13)14-9-7-12(11-16)8-10-14/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)=43.4952 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: 0.100827  Sterimol/B1: 2.51827  Sterimol/B2: 3.01076  Sterimol/B3: 4.21092
  Sterimol/B4: 7.49714  Sterimol/L: 13.9981 
 
 Surface and Volume Properties
  Accessible surface: 469.785  Positive charged surface: 331.452  Negative charged surface: 137.515  Volume: 241.125
  Hydrophobic surface: 366.993  Hydrophilic surface: 102.792
 
 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:


MMs03345189
PUBCHEM-ZINC05679076