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PUBCHEM-ZINC06616842

 MMsINC code: MMs03822134
Type: Neutral
Formula: C25H26N2O3
SMILES:   O=C(NC(C(C)C)C(=O)NC(Cc1ccccc1)C=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H26N2O3/c1-17(2)23(25(30)26-22(16-28)14-18-8-4-3-5-9-18)27-24(29)21-13-12-19-10-6-7-11-20(19)15-21/h3-13,15-17,22-23H,14H2,1-2H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -6.17413  SlogP: 3.52057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656221  Sterimol/B1: 2.41034  Sterimol/B2: 3.10545  Sterimol/B3: 4.32157
  Sterimol/B4: 7.86462  Sterimol/L: 19.4917 
 
 Surface and Volume Properties
  Accessible surface: 677.492  Positive charged surface: 389.383  Negative charged surface: 277.504  Volume: 402.375
  Hydrophobic surface: 551.754  Hydrophilic surface: 125.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.