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PUBCHEM-ZINC03056786

 MMsINC code: MMs02987342
Type: Neutral
Formula: C21H21Cl2N3O2
SMILES:   Clc1ccccc1C1=NCC(=O)N(c2c1cc(Cl)cc2)CC(=O)NC(CC)C
InChI:   InChI=1/C21H21Cl2N3O2/c1-3-13(2)25-19(27)12-26-18-9-8-14(22)10-16(18)21(24-11-20(26)28)15-6-4-5-7-17(15)23/h4-10,13H,3,11-12H2,1-2H3,(H,25,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.324 g/mol  logS: -6.29474  SlogP: 4.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085131  Sterimol/B1: 2.49314  Sterimol/B2: 4.32024  Sterimol/B3: 4.67769
  Sterimol/B4: 8.48447  Sterimol/L: 17.4366 
 
 Surface and Volume Properties
  Accessible surface: 649.511  Positive charged surface: 345.588  Negative charged surface: 303.923  Volume: 378.875
  Hydrophobic surface: 537.431  Hydrophilic surface: 112.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.