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ENAMINE-ZINC03519576

 MMsINC code: MMs01488071
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)NCCC(C)C)=O)c1C
InChI:   InChI=1/C20H26ClN3O3/c1-13(2)9-10-22-18(25)12-27-20(26)19-14(3)23-24(15(19)4)11-16-7-5-6-8-17(16)21/h5-8,13H,9-12H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=77.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -4.95762  SlogP: 3.78714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669657  Sterimol/B1: 2.13716  Sterimol/B2: 2.31178  Sterimol/B3: 6.59196
  Sterimol/B4: 9.0757  Sterimol/L: 19.3534 
 
 Surface and Volume Properties
  Accessible surface: 711.278  Positive charged surface: 439.314  Negative charged surface: 271.964  Volume: 378.875
  Hydrophobic surface: 567.165  Hydrophilic surface: 144.113
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.