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PUBCHEM-ZINC00744873

 MMsINC code: MMs02736050
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)=156.671 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: 0.0651418  Sterimol/B1: 3.11684  Sterimol/B2: 4.44702  Sterimol/B3: 5.80487
  Sterimol/B4: 8.94605  Sterimol/L: 17.3141 
 
 Surface and Volume Properties
  Accessible surface: 710.61  Positive charged surface: 424.893  Negative charged surface: 285.717  Volume: 403.75
  Hydrophobic surface: 653.199  Hydrophilic surface: 57.411
 
 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.