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PUBCHEM-ZINC00237004

 MMsINC code: MMs02643414
Type: Ionized
Formula: C19H24ClN2O2+
SMILES:   Clc1ccc(N2CC[NH+](CC2)Cc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.866 g/mol  logS: -3.93758  SlogP: 2.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071229  Sterimol/B1: 2.28967  Sterimol/B2: 3.02958  Sterimol/B3: 5.42829
  Sterimol/B4: 6.64694  Sterimol/L: 19.5287 
 
 Surface and Volume Properties
  Accessible surface: 633.27  Positive charged surface: 454.893  Negative charged surface: 178.378  Volume: 345.875
  Hydrophobic surface: 586.262  Hydrophilic surface: 47.008
 
 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:


MMs02643413
PUBCHEM-ZINC00237004