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PUBCHEM-ZINC00622053

 MMsINC code: MMs02714452
Type: Neutral
Formula: C18H24ClN2O4+
SMILES:   Clc1c(noc1COc1ccccc1OCC[N+]1(CCOCC1)C)C
InChI:   InChI=1/C18H24ClN2O4/c1-14-18(19)17(25-20-14)13-24-16-6-4-3-5-15(16)23-12-9-21(2)7-10-22-11-8-21/h3-6H,7-13H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.853 g/mol  logS: -3.15948  SlogP: 3.33742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113432  Sterimol/B1: 2.45329  Sterimol/B2: 3.34633  Sterimol/B3: 4.45528
  Sterimol/B4: 10.4476  Sterimol/L: 13.9756 
 
 Surface and Volume Properties
  Accessible surface: 606.954  Positive charged surface: 405.226  Negative charged surface: 201.728  Volume: 340.625
  Hydrophobic surface: 536.802  Hydrophilic surface: 70.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.