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ASINEX-ZINC00850737

 MMsINC code: MMs00192401
Type: Neutral
Formula: C20H20Cl4N4O3
SMILES:   Clc1cc(N2C(N(O)C(=O)Nc3cc(Cl)c(Cl)cc3)C(N(CC)C2=O)(C)C)ccc1C
l
InChI:   InChI=1/C20H20Cl4N4O3/c1-4-26-19(30)27(12-6-8-14(22)16(24)10-12)17(20(26,2)3)28(31)18(29)25-11-5-7-13(21)15(23)9-11/h5-10,17,31H,4H2,1-3H3,(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.217 g/mol  logS: -6.80561  SlogP: 6.5901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131541  Sterimol/B1: 3.64772  Sterimol/B2: 3.97235  Sterimol/B3: 5.54263
  Sterimol/B4: 8.67208  Sterimol/L: 17.9882 
 
 Surface and Volume Properties
  Accessible surface: 703.289  Positive charged surface: 294.552  Negative charged surface: 408.737  Volume: 418.875
  Hydrophobic surface: 580.115  Hydrophilic surface: 123.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.