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ASINEX-ZINC00828301

 MMsINC code: MMs00184313
Type: Neutral
Formula: C26H14N2O6
SMILES:   Oc1ccc(N2C(=O)c3c4c(ccc5c4c(cc3)C(=O)N(C5=O)c3ccc(O)cc3)C2=O
)cc1
InChI:   InChI=1/C26H14N2O6/c29-15-5-1-13(2-6-15)27-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(27)32)26(34)28(25(19)33)14-3-7-16(30)8-4-14/h1-12,29-30H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.406 g/mol  logS: -7.28628  SlogP: 3.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037236  Sterimol/B1: 2.41998  Sterimol/B2: 4.79117  Sterimol/B3: 4.8258
  Sterimol/B4: 4.92082  Sterimol/L: 21.669 
 
 Surface and Volume Properties
  Accessible surface: 675.659  Positive charged surface: 354.812  Negative charged surface: 309.931  Volume: 386.75
  Hydrophobic surface: 453.444  Hydrophilic surface: 222.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.