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PUBCHEM-ZINC05421734

 MMsINC code: MMs03264441
Type: Neutral
Formula: C26H18N2O3
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(Nc2ccccc2)cc1Nc1ccccc1
InChI:   InChI=1/C26H18N2O3/c29-24-18-13-7-8-14-19(18)25(30)23-22(24)20(27-16-9-3-1-4-10-16)15-21(26(23)31)28-17-11-5-2-6-12-17/h1-15,27-28,31H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.441 g/mol  logS: -6.76369  SlogP: 5.6548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160837  Sterimol/B1: 2.63266  Sterimol/B2: 2.75764  Sterimol/B3: 5.50545
  Sterimol/B4: 10.4382  Sterimol/L: 15.9941 
 
 Surface and Volume Properties
  Accessible surface: 651.545  Positive charged surface: 372.863  Negative charged surface: 278.683  Volume: 382.5
  Hydrophobic surface: 537.459  Hydrophilic surface: 114.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.