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IBS-ZINC03882540

 MMsINC code: MMs01871790
Type: Neutral
Formula: C20H22N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1c(n[nH]c1C)-c1ccc(OCC(=O)NN)cc1O
InChI:   InChI=1/C20H22N4O5/c1-11-19(12-4-7-16(27-2)17(8-12)28-3)20(24-23-11)14-6-5-13(9-15(14)25)29-10-18(26)22-21/h4-9,25H,10,21H2,1-3H3,(H,22,26)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -5.00355  SlogP: 2.14362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138037  Sterimol/B1: 4.41973  Sterimol/B2: 4.5983  Sterimol/B3: 4.75745
  Sterimol/B4: 8.65073  Sterimol/L: 17.2253 
 
 Surface and Volume Properties
  Accessible surface: 682.858  Positive charged surface: 494.258  Negative charged surface: 188.6  Volume: 367.25
  Hydrophobic surface: 410.78  Hydrophilic surface: 272.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.