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PUBCHEM-ZINC06483099

 MMsINC code: MMs03759481
Type: Neutral
Formula: C22H19N3O5
SMILES:   O(c1ccccc1C(C(OC)=O)COC)c1ncnc(Oc2ccccc2C#N)c1
InChI:   InChI=1/C22H19N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,14,17H,13H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -5.28701  SlogP: 3.83588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139689  Sterimol/B1: 2.36249  Sterimol/B2: 5.16285  Sterimol/B3: 6.70469
  Sterimol/B4: 6.959  Sterimol/L: 17.0125 
 
 Surface and Volume Properties
  Accessible surface: 683.388  Positive charged surface: 466.873  Negative charged surface: 216.515  Volume: 378.5
  Hydrophobic surface: 569.135  Hydrophilic surface: 114.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.