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PUBCHEM-ZINC04691391

 MMsINC code: MMs03157881
Type: Tautomer
Formula: C21H24ClN3O3
SMILES:   Clc1cc(C(=O)NN\C(=C\C(=O)Nc2ccc(cc2)C(CC)C)\C)c(O)cc1
InChI:   InChI=1/C21H24ClN3O3/c1-4-13(2)15-5-8-17(9-6-15)23-20(27)11-14(3)24-25-21(28)18-12-16(22)7-10-19(18)26/h5-13,24,26H,4H2,1-3H3,(H,23,27)(H,25,28)/b14-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -6.19538  SlogP: 4.336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178178  Sterimol/B1: 2.31425  Sterimol/B2: 4.52045  Sterimol/B3: 5.48702
  Sterimol/B4: 6.28717  Sterimol/L: 21.3342 
 
 Surface and Volume Properties
  Accessible surface: 703.151  Positive charged surface: 385.154  Negative charged surface: 317.997  Volume: 382
  Hydrophobic surface: 526.667  Hydrophilic surface: 176.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs03157880
PUBCHEM-ZINC04691391