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ASINEX-ZINC04999960

 MMsINC code: MMs00428981
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1cc(NC(=O)CN2c3c(cccc3)C(=O)N(CCCOC)C2=O)c(cc1)C
InChI:   InChI=1/C21H22ClN3O4/c1-14-8-9-15(22)12-17(14)23-19(26)13-25-18-7-4-3-6-16(18)20(27)24(21(25)28)10-5-11-29-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.96152  SlogP: 3.70582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865021  Sterimol/B1: 2.23704  Sterimol/B2: 4.3876  Sterimol/B3: 7.36796
  Sterimol/B4: 8.03987  Sterimol/L: 18.5814 
 
 Surface and Volume Properties
  Accessible surface: 690.629  Positive charged surface: 422.449  Negative charged surface: 268.18  Volume: 378.375
  Hydrophobic surface: 596.838  Hydrophilic surface: 93.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.