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ASINEX-ZINC04301908

 MMsINC code: MMs00323528
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C)c1cc(OC)ccc1C1CC(=O)c2c(nc(nc2)NC(=O)c2ccccc2)C1
InChI:   InChI=1/C23H21N3O4/c1-29-16-8-9-17(21(12-16)30-2)15-10-19-18(20(27)11-15)13-24-23(25-19)26-22(28)14-6-4-3-5-7-14/h3-9,12-13,15H,10-11H2,1-2H3,(H,24,25,26,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.18778  SlogP: 3.65877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732152  Sterimol/B1: 2.35418  Sterimol/B2: 2.47862  Sterimol/B3: 6.87118
  Sterimol/B4: 8.18389  Sterimol/L: 20.9379 
 
 Surface and Volume Properties
  Accessible surface: 683.908  Positive charged surface: 474.858  Negative charged surface: 209.051  Volume: 379.375
  Hydrophobic surface: 557.339  Hydrophilic surface: 126.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.