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PUBCHEM-ZINC02895684

 MMsINC code: MMs02955717
Type: Ionized
Formula: C18H26NO2+
SMILES:   O(CCOCC[NH+](CC)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H25NO2/c1-3-19(4-2)11-12-20-13-14-21-18-10-9-16-7-5-6-8-17(16)15-18/h5-10,15H,3-4,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.411 g/mol  logS: -3.9837  SlogP: 2.1599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937832  Sterimol/B1: 2.95589  Sterimol/B2: 4.20649  Sterimol/B3: 4.77248
  Sterimol/B4: 5.9386  Sterimol/L: 16.7938 
 
 Surface and Volume Properties
  Accessible surface: 594.144  Positive charged surface: 424.914  Negative charged surface: 158.685  Volume: 315.625
  Hydrophobic surface: 533.887  Hydrophilic surface: 60.257
 
 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:


MMs02955716
PUBCHEM-ZINC02895684