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ENAMINE-ZINC05211479

 MMsINC code: MMs01597795
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)Nc1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C20H18ClN3O3/c1-14-18(19(21)24(23-14)12-15-8-4-2-5-9-15)20(26)27-13-17(25)22-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=97.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -5.21993  SlogP: 3.95512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530651  Sterimol/B1: 2.16582  Sterimol/B2: 3.1498  Sterimol/B3: 4.85078
  Sterimol/B4: 7.77322  Sterimol/L: 20.3353 
 
 Surface and Volume Properties
  Accessible surface: 664.655  Positive charged surface: 359.063  Negative charged surface: 305.592  Volume: 352.875
  Hydrophobic surface: 564.667  Hydrophilic surface: 99.988
 
 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.