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CHEMBRIDGE-ZINC02822329

 MMsINC code: MMs00719222
Type: Ionized
Formula: C21H23ClNO2+
SMILES:   Clc1c2c(cccc2)c(OCCOCC[NH2+]Cc2ccccc2)cc1
InChI:   InChI=1/C21H22ClNO2/c22-20-10-11-21(19-9-5-4-8-18(19)20)25-15-14-24-13-12-23-16-17-6-2-1-3-7-17/h1-11,23H,12-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.873 g/mol  logS: -5.70052  SlogP: 3.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177636  Sterimol/B1: 2.43548  Sterimol/B2: 4.144  Sterimol/B3: 5.39086
  Sterimol/B4: 9.00628  Sterimol/L: 16.2555 
 
 Surface and Volume Properties
  Accessible surface: 662.013  Positive charged surface: 405.524  Negative charged surface: 245.394  Volume: 357.75
  Hydrophobic surface: 634.385  Hydrophilic surface: 27.628
 
 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:


MMs00719221
CHEMBRIDGE-ZINC02822329