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ASINEX-ZINC00053814

 MMsINC code: MMs00065946
Type: Neutral
Formula: C20H14N2O4
SMILES:   O1c2cc(NC(=O)CN3c4c5c(cccc5ccc4)C3=O)ccc2OC1
InChI:   InChI=1/C20H14N2O4/c23-18(21-13-7-8-16-17(9-13)26-11-25-16)10-22-15-6-2-4-12-3-1-5-14(19(12)15)20(22)24/h1-9H,10-11H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.342 g/mol  logS: -5.43279  SlogP: 3.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863806  Sterimol/B1: 2.72164  Sterimol/B2: 3.23321  Sterimol/B3: 5.25683
  Sterimol/B4: 6.62679  Sterimol/L: 17.3371 
 
 Surface and Volume Properties
  Accessible surface: 583.773  Positive charged surface: 344.32  Negative charged surface: 228.633  Volume: 310.875
  Hydrophobic surface: 442.262  Hydrophilic surface: 141.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.