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CHEMBRIDGE-ZINC02822266

 MMsINC code: MMs00719165
Type: Ionized
Formula: C18H26NO2+
SMILES:   O(CCOCC[NH2+]C(CC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H25NO2/c1-3-15(2)19-10-11-20-12-13-21-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15,19H,3,10-13H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.411 g/mol  logS: -4.05452  SlogP: 2.5971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941732  Sterimol/B1: 2.526  Sterimol/B2: 2.89675  Sterimol/B3: 5.12787
  Sterimol/B4: 7.26494  Sterimol/L: 15.8153 
 
 Surface and Volume Properties
  Accessible surface: 583.829  Positive charged surface: 426.812  Negative charged surface: 146.611  Volume: 315.75
  Hydrophobic surface: 529.611  Hydrophilic surface: 54.218
 
 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:


MMs00719164
CHEMBRIDGE-ZINC02822266