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ASINEX-ZINC04848286

 MMsINC code: MMs00378673
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(CCNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccccc1CC)C
InChI:   InChI=1/C22H28N4O4/c1-3-17-8-4-5-9-18(17)26(16-21(28)24-14-15-30-2)22(29)12-11-20(27)25-19-10-6-7-13-23-19/h4-10,13H,3,11-12,14-16H2,1-2H3,(H,24,28)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.28527  SlogP: 2.15847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721376  Sterimol/B1: 2.55849  Sterimol/B2: 3.75181  Sterimol/B3: 7.30151
  Sterimol/B4: 7.35651  Sterimol/L: 21.7887 
 
 Surface and Volume Properties
  Accessible surface: 735.802  Positive charged surface: 533.347  Negative charged surface: 202.454  Volume: 406.5
  Hydrophobic surface: 593.958  Hydrophilic surface: 141.844
 
 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.