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ASINEX-ZINC00876711

 MMsINC code: MMs00204038
Type: Neutral
Formula: C23H19N3O5
SMILES:   O\1c2cc(O)ccc2C=C(C(=O)Nc2ncccc2)/C/1=N/c1ccc(OC)cc1OC
InChI:   InChI=1/C23H19N3O5/c1-29-16-8-9-18(20(13-16)30-2)25-23-17(22(28)26-21-5-3-4-10-24-21)11-14-6-7-15(27)12-19(14)31-23/h3-13,27H,1-2H3,(H,24,26,28)/b25-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.48758  SlogP: 3.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143591  Sterimol/B1: 2.19573  Sterimol/B2: 2.27546  Sterimol/B3: 7.24597
  Sterimol/B4: 11.4848  Sterimol/L: 16.4211 
 
 Surface and Volume Properties
  Accessible surface: 691.278  Positive charged surface: 479.989  Negative charged surface: 211.29  Volume: 383
  Hydrophobic surface: 569.31  Hydrophilic surface: 121.968
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.