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ALFAAESAR-ZINC02169630

 MMsINC code: MMs00022833
Type: Neutral
Formula: C20H24ClN3O
SMILES:   Clc1cc2nn(nc2cc1)-c1cc(cc(C(C)(C)C)c1O)C(C)(C)C
InChI:   InChI=1/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3

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Potential Energy
Epot(MMFF94)=126.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.885 g/mol  logS: -6.97258  SlogP: 5.3745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711966  Sterimol/B1: 2.42374  Sterimol/B2: 3.52798  Sterimol/B3: 4.87293
  Sterimol/B4: 8.32103  Sterimol/L: 15.6886 
 
 Surface and Volume Properties
  Accessible surface: 610.056  Positive charged surface: 343.187  Negative charged surface: 266.87  Volume: 350.5
  Hydrophobic surface: 449.378  Hydrophilic surface: 160.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.