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IBS-ZINC02396167

 MMsINC code: MMs01850361
Type: Neutral
Formula: C20H20N4O4
SMILES:   O(c1nc(ncc1C(OCC)=O)-n1nc(cc1C)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C20H20N4O4/c1-5-27-19(26)17-11-21-20(24-13(3)10-12(2)23-24)22-18(17)28-16-8-6-15(7-9-16)14(4)25/h6-11H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.78535  SlogP: 3.45074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518701  Sterimol/B1: 2.99995  Sterimol/B2: 3.98695  Sterimol/B3: 4.39035
  Sterimol/B4: 8.63521  Sterimol/L: 17.0513 
 
 Surface and Volume Properties
  Accessible surface: 683.264  Positive charged surface: 454.235  Negative charged surface: 229.029  Volume: 358.375
  Hydrophobic surface: 548.058  Hydrophilic surface: 135.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.