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PUBCHEM-ZINC02980642

 MMsINC code: MMs02972987
Type: Ionized
Formula: C18H26NO3+
SMILES:   O(CCOCC[NH2+]CCCOC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H25NO3/c1-20-12-5-10-19-11-13-21-14-15-22-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,19H,5,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.41 g/mol  logS: -3.54274  SlogP: 1.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170633  Sterimol/B1: 2.22426  Sterimol/B2: 3.73641  Sterimol/B3: 6.12558
  Sterimol/B4: 8.88243  Sterimol/L: 14.9395 
 
 Surface and Volume Properties
  Accessible surface: 634.986  Positive charged surface: 493.288  Negative charged surface: 130.868  Volume: 323.125
  Hydrophobic surface: 596.294  Hydrophilic surface: 38.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02972986
PUBCHEM-ZINC02980642