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PUBCHEM-ZINC02863749

 MMsINC code: MMs02945743
Type: Neutral
Formula: C23H26ClN3O4
SMILES:   Clc1cc(C2NC(=O)NC(=C)C2C(=O)NCc2ccccc2)c(OCCC)c(OC)c1
InChI:   InChI=1/C23H26ClN3O4/c1-4-10-31-21-17(11-16(24)12-18(21)30-3)20-19(14(2)26-23(29)27-20)22(28)25-13-15-8-6-5-7-9-15/h5-9,11-12,19-20H,2,4,10,13H2,1,3H3,(H,25,28)(H2,26,27,29)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.931 g/mol  logS: -5.14383  SlogP: 4.2995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793976  Sterimol/B1: 2.37399  Sterimol/B2: 3.37326  Sterimol/B3: 5.8762
  Sterimol/B4: 10.5263  Sterimol/L: 19.1588 
 
 Surface and Volume Properties
  Accessible surface: 732.173  Positive charged surface: 443.554  Negative charged surface: 288.619  Volume: 417.5
  Hydrophobic surface: 571.377  Hydrophilic surface: 160.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.