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PUBCHEM-ZINC03584676

 MMsINC code: MMs03017325
Type: Neutral
Formula: C22H20ClN3O3
SMILES:   Clc1ccccc1-c1noc(C)c1-c1onc(n1)-c1ccc(OCCCC)cc1
InChI:   InChI=1/C22H20ClN3O3/c1-3-4-13-27-16-11-9-15(10-12-16)21-24-22(29-26-21)19-14(2)28-25-20(19)17-7-5-6-8-18(17)23/h5-12H,3-4,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=107.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -9.22136  SlogP: 6.19932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141092  Sterimol/B1: 3.0777  Sterimol/B2: 3.82627  Sterimol/B3: 5.01811
  Sterimol/B4: 6.01107  Sterimol/L: 21.5631 
 
 Surface and Volume Properties
  Accessible surface: 696.209  Positive charged surface: 379.194  Negative charged surface: 317.016  Volume: 377.875
  Hydrophobic surface: 603.115  Hydrophilic surface: 93.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.