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ASINEX-ZINC00904397

 MMsINC code: MMs00214089
Type: Neutral
Formula: C23H19N3O5
SMILES:   O(CC)c1ccc(N2C(=O)\C(=C/c3c4c(n(c3)C(=O)C)cccc4)\C(=O)NC2=O)
cc1
InChI:   InChI=1/C23H19N3O5/c1-3-31-17-10-8-16(9-11-17)26-22(29)19(21(28)24-23(26)30)12-15-13-25(14(2)27)20-7-5-4-6-18(15)20/h4-13H,3H2,1-2H3,(H,24,28,30)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.48514  SlogP: 3.3665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047517  Sterimol/B1: 2.45377  Sterimol/B2: 5.09947  Sterimol/B3: 5.3626
  Sterimol/B4: 5.76682  Sterimol/L: 20.2564 
 
 Surface and Volume Properties
  Accessible surface: 677.558  Positive charged surface: 387.569  Negative charged surface: 284.92  Volume: 377.375
  Hydrophobic surface: 487.039  Hydrophilic surface: 190.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.