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ASINEX-ZINC00779665

 MMsINC code: MMs00159488
Type: Neutral
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)=139.194 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: 0.000606927  Sterimol/B1: 2.18045  Sterimol/B2: 2.19264  Sterimol/B3: 2.42097
  Sterimol/B4: 7.13442  Sterimol/L: 25.9224 
 
 Surface and Volume Properties
  Accessible surface: 715.127  Positive charged surface: 402.638  Negative charged surface: 312.489  Volume: 373.25
  Hydrophobic surface: 463.863  Hydrophilic surface: 251.264
 
 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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Ions/Tautomers related molecules


MMs00159489
ASINEX-ZINC00779665