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PUBCHEM-ZINC05650192

 MMsINC code: MMs03336406
Type: Ionized
Formula: C18H22NO2+
SMILES:   o1c2c(c3c1cccc3)ccc(OC)c2C[NH+](CC)CC
InChI:   InChI=1/C18H21NO2/c1-4-19(5-2)12-15-16(20-3)11-10-14-13-8-6-7-9-17(13)21-18(14)15/h6-11H,4-5,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.379 g/mol  logS: -5.22875  SlogP: 3.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124229  Sterimol/B1: 2.50802  Sterimol/B2: 3.65657  Sterimol/B3: 5.98218
  Sterimol/B4: 6.34921  Sterimol/L: 14.796 
 
 Surface and Volume Properties
  Accessible surface: 544.039  Positive charged surface: 373.781  Negative charged surface: 157.76  Volume: 299.875
  Hydrophobic surface: 481.959  Hydrophilic surface: 62.08
 
 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:


MMs03336405
PUBCHEM-ZINC05650192