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ASINEX-ZINC01212031

 MMsINC code: MMs00231225
Type: Neutral
Formula: C24H17N3O4
SMILES:   O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C24H17N3O4/c1-31-20-13-7-6-12-19(20)27-21(25-18-11-5-4-10-17(18)24(27)30)14-26-22(28)15-8-2-3-9-16(15)23(26)29/h2-13H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.417 g/mol  logS: -6.30389  SlogP: 3.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188839  Sterimol/B1: 2.4404  Sterimol/B2: 3.41346  Sterimol/B3: 7.40639
  Sterimol/B4: 9.20343  Sterimol/L: 15.1837 
 
 Surface and Volume Properties
  Accessible surface: 652.361  Positive charged surface: 371.806  Negative charged surface: 280.555  Volume: 375.375
  Hydrophobic surface: 543.134  Hydrophilic surface: 109.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.