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PUBCHEM-ZINC05073158

 MMsINC code: MMs03197125
Type: Neutral
Formula: C19H26ClN3O
SMILES:   Clc1ccccc1-n1nc(cc1NC(=O)CCCCC)C(C)(C)C
InChI:   InChI=1/C19H26ClN3O/c1-5-6-7-12-18(24)21-17-13-16(19(2,3)4)22-23(17)15-11-9-8-10-14(15)20/h8-11,13H,5-7,12H2,1-4H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=88.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.89 g/mol  logS: -5.45992  SlogP: 5.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506645  Sterimol/B1: 3.80156  Sterimol/B2: 3.81088  Sterimol/B3: 5.36941
  Sterimol/B4: 8.13927  Sterimol/L: 16.863 
 
 Surface and Volume Properties
  Accessible surface: 650.579  Positive charged surface: 406.756  Negative charged surface: 243.824  Volume: 350.25
  Hydrophobic surface: 540.523  Hydrophilic surface: 110.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.