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IBS-ZINC02393991

 MMsINC code: MMs01849562
Type: Neutral
Formula: C20H20N4O5
SMILES:   O(c1nc(ncc1C(OCC)=O)-n1nc(cc1C)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H20N4O5/c1-5-28-19(26)16-11-21-20(24-13(3)10-12(2)23-24)22-17(16)29-15-8-6-14(7-9-15)18(25)27-4/h6-11H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -4.85481  SlogP: 3.03474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430804  Sterimol/B1: 2.70686  Sterimol/B2: 3.04926  Sterimol/B3: 3.96538
  Sterimol/B4: 9.64449  Sterimol/L: 18.2253 
 
 Surface and Volume Properties
  Accessible surface: 711.402  Positive charged surface: 504.276  Negative charged surface: 207.126  Volume: 367.625
  Hydrophobic surface: 573.838  Hydrophilic surface: 137.564
 
 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.