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PUBCHEM-ZINC06200362

 MMsINC code: MMs03607789
Type: Neutral
Formula: C24H20N4O3
SMILES:   O(C)c1ccccc1\C=N\N=C\1/c2c(N(CC(=O)Nc3ccccc3)C/1=O)cccc2
InChI:   InChI=1/C24H20N4O3/c1-31-21-14-8-5-9-17(21)15-25-27-23-19-12-6-7-13-20(19)28(24(23)30)16-22(29)26-18-10-3-2-4-11-18/h2-15H,16H2,1H3,(H,26,29)/b25-15+,27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -6.08345  SlogP: 3.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492993  Sterimol/B1: 3.58903  Sterimol/B2: 3.64031  Sterimol/B3: 4.63745
  Sterimol/B4: 7.13216  Sterimol/L: 20.5183 
 
 Surface and Volume Properties
  Accessible surface: 682.227  Positive charged surface: 412.631  Negative charged surface: 269.597  Volume: 391.25
  Hydrophobic surface: 555.708  Hydrophilic surface: 126.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.