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CHEMSTAR-ZINC04047617

 MMsINC code: MMs01090112
Type: Neutral
Formula: C26H22Cl2N2O2
SMILES:   Clc1c(cccc1Cl)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C26H22Cl2N2O2/c1-32-17-11-9-15(10-12-17)16-13-22-24(23(31)14-16)26(18-5-4-6-19(27)25(18)28)30-21-8-3-2-7-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3/t16-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=152.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.38 g/mol  logS: -6.94242  SlogP: 7.077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124105  Sterimol/B1: 2.90157  Sterimol/B2: 5.54095  Sterimol/B3: 5.54933
  Sterimol/B4: 5.88089  Sterimol/L: 18.6246 
 
 Surface and Volume Properties
  Accessible surface: 686.773  Positive charged surface: 389.843  Negative charged surface: 296.929  Volume: 421.625
  Hydrophobic surface: 613.808  Hydrophilic surface: 72.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.