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PUBCHEM-ZINC06603444

 MMsINC code: MMs03816985
Type: Neutral
Formula: C23H20N4O6
SMILES:   O(C)c1c(OC)cc(N2C(=O)\C(=C\c3cn(nc3)-c3ccccc3)\C(=O)NC2=O)cc
1OC
InChI:   InChI=1/C23H20N4O6/c1-31-18-10-16(11-19(32-2)20(18)33-3)27-22(29)17(21(28)25-23(27)30)9-14-12-24-26(13-14)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,25,28,30)/b17-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.435 g/mol  logS: -4.83402  SlogP: 2.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133779  Sterimol/B1: 2.27312  Sterimol/B2: 5.92993  Sterimol/B3: 6.3518
  Sterimol/B4: 7.71776  Sterimol/L: 17.6587 
 
 Surface and Volume Properties
  Accessible surface: 710.399  Positive charged surface: 480.769  Negative charged surface: 229.63  Volume: 401
  Hydrophobic surface: 543.862  Hydrophilic surface: 166.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.