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ENAMINE-ZINC05211318

 MMsINC code: MMs01597701
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N(C(C)C)C(C)C)=O)Cc1ccccc1
InChI:   InChI=1/C20H26ClN3O3/c1-13(2)24(14(3)4)17(25)12-27-20(26)18-15(5)22-23(19(18)21)11-16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3

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Potential Energy
Epot(MMFF94)=85.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -4.59892  SlogP: 3.96182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810814  Sterimol/B1: 2.13702  Sterimol/B2: 3.16405  Sterimol/B3: 5.75992
  Sterimol/B4: 7.75944  Sterimol/L: 17.9407 
 
 Surface and Volume Properties
  Accessible surface: 689.319  Positive charged surface: 390.816  Negative charged surface: 298.504  Volume: 378.875
  Hydrophobic surface: 539.967  Hydrophilic surface: 149.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.