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PUBCHEM-ZINC03740804

 MMsINC code: MMs03066521
Type: Ionized
Formula: C20H24ClN2O2+
SMILES:   Clc1c2[nH]c(-c3cccc(OC)c3OC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C20H23ClN2O2/c1-24-17-11-6-9-15(20(17)25-2)18-13(7-3-4-12-22)14-8-5-10-16(21)19(14)23-18/h5-6,8-11,23H,3-4,7,12,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.877 g/mol  logS: -5.01055  SlogP: 4.07007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133006  Sterimol/B1: 4.01513  Sterimol/B2: 4.05509  Sterimol/B3: 4.712
  Sterimol/B4: 9.08995  Sterimol/L: 14.4224 
 
 Surface and Volume Properties
  Accessible surface: 637.456  Positive charged surface: 454.517  Negative charged surface: 179.213  Volume: 355.125
  Hydrophobic surface: 531.795  Hydrophilic surface: 105.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03066520
PUBCHEM-ZINC03740804