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PUBCHEM-ZINC06528441

 MMsINC code: MMs03784237
Type: Neutral
Formula: C25H18N2O4
SMILES:   O(C(=O)c1ccc(N2C(=O)C3C(C4CC3C=C4)C2=O)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C25H18N2O4/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/h1-12,16-17,20-21H,13H2/t16-,17+,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -5.06437  SlogP: 3.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516798  Sterimol/B1: 2.42247  Sterimol/B2: 3.54533  Sterimol/B3: 4.81086
  Sterimol/B4: 7.18531  Sterimol/L: 19.043 
 
 Surface and Volume Properties
  Accessible surface: 657.423  Positive charged surface: 396.477  Negative charged surface: 254.704  Volume: 374.75
  Hydrophobic surface: 536.629  Hydrophilic surface: 120.794
 
 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.