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ASINEX-ZINC00779665

 MMsINC code: MMs00159489
Type: Tautomer
Formula: C22H18N4O4
SMILES:   Oc1ccc(cc1)C(=O)N\N=C/c1ccc(cc1)\C=N/NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C22H18N4O4/c27-19-9-5-17(6-10-19)21(29)25-23-13-15-1-2-16(4-3-15)14-24-26-22(30)18-7-11-20(28)12-8-18/h1-14,27-28H,(H,25,29)(H,26,30)/b23-13-,24-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -4.96752  SlogP: 2.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119792  Sterimol/B1: 3.59597  Sterimol/B2: 3.69123  Sterimol/B3: 6.36097
  Sterimol/B4: 6.77268  Sterimol/L: 19.3628 
 
 Surface and Volume Properties
  Accessible surface: 678.267  Positive charged surface: 382.736  Negative charged surface: 295.531  Volume: 369.875
  Hydrophobic surface: 413.29  Hydrophilic surface: 264.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Parent related molecule:


MMs00159488
ASINEX-ZINC00779665