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PUBCHEM-ZINC04574700

 MMsINC code: MMs03136605
Type: Neutral
Formula: C24H31N3O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C24H31N3O5/c1-16(21(25)28)26-22(29)20(27-23(30)32-24(2,3)4)14-17-10-12-19(13-11-17)31-15-18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H2,25,28)(H,26,29)(H,27,30)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.528 g/mol  logS: -5.24755  SlogP: 2.95777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549289  Sterimol/B1: 2.41052  Sterimol/B2: 4.93654  Sterimol/B3: 5.54152
  Sterimol/B4: 9.50105  Sterimol/L: 20.549 
 
 Surface and Volume Properties
  Accessible surface: 793.677  Positive charged surface: 492.625  Negative charged surface: 301.052  Volume: 432.5
  Hydrophobic surface: 557.999  Hydrophilic surface: 235.678
 
 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.