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ENAMINE-ZINC03519570

 MMsINC code: MMs01488065
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)NC(C)C)=O)c1C
InChI:   InChI=1/C18H22ClN3O3/c1-11(2)20-16(23)10-25-18(24)17-12(3)21-22(13(17)4)9-14-7-5-6-8-15(14)19/h5-8,11H,9-10H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=73.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -4.05262  SlogP: 3.14944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102912  Sterimol/B1: 2.20963  Sterimol/B2: 2.65074  Sterimol/B3: 6.41261
  Sterimol/B4: 8.7794  Sterimol/L: 16.7537 
 
 Surface and Volume Properties
  Accessible surface: 655.805  Positive charged surface: 390.338  Negative charged surface: 265.467  Volume: 345.75
  Hydrophobic surface: 516.733  Hydrophilic surface: 139.072
 
 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.