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PUBCHEM-ZINC05798071

 MMsINC code: MMs03390508
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O1CCOc2c1cc(N(CC[NH+]1CCCCC1)C)cc2
InChI:   InChI=1/C16H24N2O2/c1-17(9-10-18-7-3-2-4-8-18)14-5-6-15-16(13-14)20-12-11-19-15/h5-6,13H,2-4,7-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -2.18954  SlogP: 0.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571503  Sterimol/B1: 2.12698  Sterimol/B2: 3.11476  Sterimol/B3: 3.72111
  Sterimol/B4: 7.44666  Sterimol/L: 16.3146 
 
 Surface and Volume Properties
  Accessible surface: 540.634  Positive charged surface: 457.788  Negative charged surface: 82.8458  Volume: 291.25
  Hydrophobic surface: 490.958  Hydrophilic surface: 49.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03390507
PUBCHEM-ZINC05798071