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IFLAB-ZINC04518802

 MMsINC code: MMs02058048
Type: Neutral
Formula: C22H19N5O4
SMILES:   O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3ccc(cc3)C(C)C)ccc2OC1
InChI:   InChI=1/C22H19N5O4/c1-11(2)12-3-5-13(6-4-12)20-24-17(19(23)28)18-21(26-20)27(22(29)25-18)14-7-8-15-16(9-14)31-10-30-15/h3-9,11H,10H2,1-2H3,(H2,23,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.425 g/mol  logS: -7.0887  SlogP: 3.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239047  Sterimol/B1: 2.38477  Sterimol/B2: 3.57637  Sterimol/B3: 4.86342
  Sterimol/B4: 10.2429  Sterimol/L: 16.6742 
 
 Surface and Volume Properties
  Accessible surface: 663.259  Positive charged surface: 409.863  Negative charged surface: 247.861  Volume: 375.625
  Hydrophobic surface: 370.152  Hydrophilic surface: 293.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.