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PUBCHEM-ZINC06116390

 MMsINC code: MMs03545337
Type: Neutral
Formula: C24H24N2O4
SMILES:   OC(CNC(=O)c1ccc(cc1)C(=O)NCC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24N2O4/c27-21(17-7-3-1-4-8-17)15-25-23(29)19-11-13-20(14-12-19)24(30)26-16-22(28)18-9-5-2-6-10-18/h1-14,21-22,27-28H,15-16H2,(H,25,29)(H,26,30)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -4.80786  SlogP: 2.8044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290624  Sterimol/B1: 2.45644  Sterimol/B2: 3.60759  Sterimol/B3: 3.83152
  Sterimol/B4: 6.23589  Sterimol/L: 24.7033 
 
 Surface and Volume Properties
  Accessible surface: 731.648  Positive charged surface: 404.693  Negative charged surface: 326.955  Volume: 393.875
  Hydrophobic surface: 572.435  Hydrophilic surface: 159.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.