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ASINEX-ZINC04848221

 MMsINC code: MMs00378609
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C)c1ccccc1N(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C22H28N4O4/c1-22(2,3)25-20(28)15-26(16-9-5-6-10-17(16)30-4)21(29)13-12-19(27)24-18-11-7-8-14-23-18/h5-11,14H,12-13,15H2,1-4H3,(H,25,28)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.49895  SlogP: 2.7568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102185  Sterimol/B1: 2.27589  Sterimol/B2: 3.81091  Sterimol/B3: 5.3205
  Sterimol/B4: 9.54478  Sterimol/L: 19.3712 
 
 Surface and Volume Properties
  Accessible surface: 710.741  Positive charged surface: 502.053  Negative charged surface: 208.688  Volume: 405
  Hydrophobic surface: 552.472  Hydrophilic surface: 158.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.