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IBS-ZINC05248531

 MMsINC code: MMs01934425
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(CC)c1ccccc1N1C(=O)\C(=C/NCCc2c3c([nH]c2)cccc3)\C(=O)NC1=O
InChI:   InChI=1/C23H22N4O4/c1-2-31-20-10-6-5-9-19(20)27-22(29)17(21(28)26-23(27)30)14-24-12-11-15-13-25-18-8-4-3-7-16(15)18/h3-10,13-14,24-25H,2,11-12H2,1H3,(H,26,28,30)/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.79162  SlogP: 2.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600722  Sterimol/B1: 2.4415  Sterimol/B2: 3.44826  Sterimol/B3: 4.98625
  Sterimol/B4: 8.06084  Sterimol/L: 19.7603 
 
 Surface and Volume Properties
  Accessible surface: 720.674  Positive charged surface: 435.504  Negative charged surface: 280.249  Volume: 387.875
  Hydrophobic surface: 508.826  Hydrophilic surface: 211.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01934424
IBS-ZINC05248531