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ENAMINE-ZINC03255943

 MMsINC code: MMs01333466
Type: Neutral
Formula: C26H18N2O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C=C1C(=O)c2c(cccc2)C1=O)-c1ccccc1
InChI:   InChI=1/C26H18N2O3/c1-31-20-13-11-17(12-14-20)24-18(16-28(27-24)19-7-3-2-4-8-19)15-23-25(29)21-9-5-6-10-22(21)26(23)30/h2-16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.441 g/mol  logS: -7.02632  SlogP: 5.0105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442104  Sterimol/B1: 2.50232  Sterimol/B2: 4.26982  Sterimol/B3: 5.7214
  Sterimol/B4: 10.1601  Sterimol/L: 16.3973 
 
 Surface and Volume Properties
  Accessible surface: 680.532  Positive charged surface: 380.44  Negative charged surface: 300.092  Volume: 388.125
  Hydrophobic surface: 582.135  Hydrophilic surface: 98.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.