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PUBCHEM-ZINC03175473

 MMsINC code: MMs03005277
Type: Neutral
Formula: C26H16N2O2
SMILES:   OC(=O)c1cc(nc2c1cc-1c(Cc3c-1cccc3)c2)-c1nc2c(cc1)cccc2
InChI:   InChI=1/C26H16N2O2/c29-26(30)21-14-25(23-10-9-15-5-2-4-8-22(15)27-23)28-24-12-17-11-16-6-1-3-7-18(16)19(17)13-20(21)24/h1-10,12-14H,11H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.426 g/mol  logS: -7.7926  SlogP: 5.71937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00141857  Sterimol/B1: 2.36903  Sterimol/B2: 2.38798  Sterimol/B3: 4.18678
  Sterimol/B4: 6.88076  Sterimol/L: 20.5989 
 
 Surface and Volume Properties
  Accessible surface: 646.448  Positive charged surface: 345.352  Negative charged surface: 278.789  Volume: 367.875
  Hydrophobic surface: 521.63  Hydrophilic surface: 124.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03005278
PUBCHEM-ZINC03175473