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PUBCHEM-ZINC02019656

 MMsINC code: MMs02855255
Type: Ionized
Formula: C15H18NO+
SMILES:   O(C)c1cc(-c2ccccc2)c(cc1)CC[NH3+]
InChI:   InChI=1/C15H17NO/c1-17-14-8-7-13(9-10-16)15(11-14)12-5-3-2-4-6-12/h2-8,11H,9-10,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.56364  SlogP: 2.14657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125177  Sterimol/B1: 3.37894  Sterimol/B2: 3.96264  Sterimol/B3: 3.98728
  Sterimol/B4: 5.83373  Sterimol/L: 13.1384 
 
 Surface and Volume Properties
  Accessible surface: 479.696  Positive charged surface: 355.546  Negative charged surface: 123.587  Volume: 247.125
  Hydrophobic surface: 392.505  Hydrophilic surface: 87.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02855254
PUBCHEM-ZINC02019656