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IBS-ZINC05245628

 MMsINC code: MMs01933871
Type: Ionized
Formula: C22H24ClN2O2+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C22H23ClN2O2/c1-16(19-6-4-3-5-7-19)24-13-17-8-10-20(21(12-17)26-2)27-15-18-9-11-22(23)25-14-18/h3-12,14,16,24H,13,15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.899 g/mol  logS: -4.85217  SlogP: 4.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874426  Sterimol/B1: 3.5251  Sterimol/B2: 3.65802  Sterimol/B3: 5.33285
  Sterimol/B4: 6.97685  Sterimol/L: 20.2374 
 
 Surface and Volume Properties
  Accessible surface: 710.58  Positive charged surface: 444.269  Negative charged surface: 266.311  Volume: 379.375
  Hydrophobic surface: 639.207  Hydrophilic surface: 71.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01933870
IBS-ZINC05245628