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CHEMDIV-ZINC04145963

 MMsINC code: MMs00929356
Type: Neutral
Formula: C25H20N2O4
SMILES:   O(C(=O)c1ccc(N2C(=O)C3C(C4CC3CC4)C2=O)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C25H20N2O4/c28-23-20-16-6-7-17(13-16)21(20)24(29)27(23)18-10-8-15(9-11-18)25(30)31-19-5-1-3-14-4-2-12-26-22(14)19/h1-5,8-12,16-17,20-21H,6-7,13H2/t16-,17+,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.22869  SlogP: 3.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544611  Sterimol/B1: 2.42546  Sterimol/B2: 3.57072  Sterimol/B3: 4.96698
  Sterimol/B4: 7.1512  Sterimol/L: 19.0595 
 
 Surface and Volume Properties
  Accessible surface: 657.69  Positive charged surface: 397.695  Negative charged surface: 253.752  Volume: 379
  Hydrophobic surface: 555.985  Hydrophilic surface: 101.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.