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PUBCHEM-ZINC02853499

 MMsINC code: MMs02939821
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C26H28N2O3/c1-3-19(2)21-9-15-24(16-10-21)31-18-26(30)28-23-13-11-22(12-14-23)27-25(29)17-20-7-5-4-6-8-20/h4-16,19H,3,17-18H2,1-2H3,(H,27,29)(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -7.48273  SlogP: 5.39877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282663  Sterimol/B1: 3.07521  Sterimol/B2: 3.78112  Sterimol/B3: 4.06763
  Sterimol/B4: 6.61659  Sterimol/L: 24.2791 
 
 Surface and Volume Properties
  Accessible surface: 773.387  Positive charged surface: 488.427  Negative charged surface: 284.96  Volume: 420.875
  Hydrophobic surface: 641.223  Hydrophilic surface: 132.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.