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CHEMSTAR-ZINC04555181

 MMsINC code: MMs01118706
Type: Neutral
Formula: C22H20ClN3O3
SMILES:   Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)CC(=O)c2c(n[nH]c2C)C)cc1
InChI:   InChI=1/C22H20ClN3O3/c1-13-20(14(2)25-24-13)19(27)11-22(29)17-10-16(23)8-9-18(17)26(21(22)28)12-15-6-4-3-5-7-15/h3-10,29H,11-12H2,1-2H3,(H,24,25)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=93.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -4.94702  SlogP: 4.26524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136885  Sterimol/B1: 2.09999  Sterimol/B2: 5.48591  Sterimol/B3: 6.71387
  Sterimol/B4: 7.46347  Sterimol/L: 16.4036 
 
 Surface and Volume Properties
  Accessible surface: 643.356  Positive charged surface: 332.542  Negative charged surface: 310.813  Volume: 374.875
  Hydrophobic surface: 512.923  Hydrophilic surface: 130.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.