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PUBCHEM-ZINC00627374

 MMsINC code: MMs02715476
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H22N2O4/c28-23(18-11-3-4-12-19(18)25(30)31)27-22-14-6-5-13-20(22)24(29)26-21-15-7-9-16-8-1-2-10-17(16)21/h1-10,13-15,18-19H,11-12H2,(H,26,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.36214  SlogP: 4.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664509  Sterimol/B1: 3.73121  Sterimol/B2: 4.45349  Sterimol/B3: 5.04434
  Sterimol/B4: 7.54411  Sterimol/L: 18.1687 
 
 Surface and Volume Properties
  Accessible surface: 680.317  Positive charged surface: 390.605  Negative charged surface: 279.356  Volume: 388.625
  Hydrophobic surface: 538.995  Hydrophilic surface: 141.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02715477
PUBCHEM-ZINC00627374