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PUBCHEM-ZINC00744872

 MMsINC code: MMs02736049
Type: Neutral
Formula: C26H22N2O3
SMILES:   O(C)c1ccc(-n2nc(cc2OC(=O)C2CC2c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C26H22N2O3/c1-30-21-14-12-20(13-15-21)28-25(17-24(27-28)19-10-6-3-7-11-19)31-26(29)23-16-22(23)18-8-4-2-5-9-18/h2-15,17,22-23H,16H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.45279  SlogP: 5.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535522  Sterimol/B1: 2.55493  Sterimol/B2: 3.76497  Sterimol/B3: 4.11244
  Sterimol/B4: 14.1785  Sterimol/L: 18.68 
 
 Surface and Volume Properties
  Accessible surface: 746.273  Positive charged surface: 420.289  Negative charged surface: 325.984  Volume: 405.75
  Hydrophobic surface: 674.009  Hydrophilic surface: 72.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.