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PUBCHEM-ZINC05515947

 MMsINC code: MMs03294926
Type: Ionized
Formula: C18H22NO2+
SMILES:   O1CCCOc2c1cc(cc2)C([NH3+])CCc1ccccc1
InChI:   InChI=1/C18H21NO2/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-6,8,10,13,16H,4,7,9,11-12,19H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.379 g/mol  logS: -3.50792  SlogP: 2.85917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952878  Sterimol/B1: 2.70479  Sterimol/B2: 4.06971  Sterimol/B3: 4.17007
  Sterimol/B4: 6.61103  Sterimol/L: 16.4572 
 
 Surface and Volume Properties
  Accessible surface: 557.168  Positive charged surface: 398.751  Negative charged surface: 158.417  Volume: 296.75
  Hydrophobic surface: 480.87  Hydrophilic surface: 76.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03294925
PUBCHEM-ZINC05515947