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PUBCHEM-ZINC02811361

 MMsINC code: MMs02931560
Type: Neutral
Formula: C27H20N2O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C27H20N2O2/c30-26-23(15-14-19-11-6-16-28-25(19)26)24(29-27(31)20-8-2-1-3-9-20)22-13-12-18-7-4-5-10-21(18)17-22/h1-17,24,30H,(H,29,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.469 g/mol  logS: -7.17128  SlogP: 5.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146641  Sterimol/B1: 3.54092  Sterimol/B2: 3.87311  Sterimol/B3: 4.01047
  Sterimol/B4: 10.6224  Sterimol/L: 16.2902 
 
 Surface and Volume Properties
  Accessible surface: 681.066  Positive charged surface: 365.016  Negative charged surface: 299.642  Volume: 393.875
  Hydrophobic surface: 606.235  Hydrophilic surface: 74.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.