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ASINEX-ZINC00823095

 MMsINC code: MMs00181791
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(CC)c1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C24H22N2O4/c1-2-30-22-14-7-6-11-18(22)15-21(26-23(28)17-9-4-3-5-10-17)24(29)25-19-12-8-13-20(27)16-19/h3-16,27H,2H2,1H3,(H,25,29)(H,26,28)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.88235  SlogP: 4.2005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121233  Sterimol/B1: 2.22605  Sterimol/B2: 2.43542  Sterimol/B3: 6.20096
  Sterimol/B4: 12.5216  Sterimol/L: 16.2038 
 
 Surface and Volume Properties
  Accessible surface: 695.359  Positive charged surface: 423.424  Negative charged surface: 271.936  Volume: 387.75
  Hydrophobic surface: 565.735  Hydrophilic surface: 129.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.