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ASINEX-ZINC01360967

 MMsINC code: MMs00246329
Type: Neutral
Formula: C22H23N3O5
SMILES:   O1CCOc2c1cc1C=C(CN(CCO)C(=O)Nc3ccc(cc3)C)C(=O)Nc1c2
InChI:   InChI=1/C22H23N3O5/c1-14-2-4-17(5-3-14)23-22(28)25(6-7-26)13-16-10-15-11-19-20(30-9-8-29-19)12-18(15)24-21(16)27/h2-5,10-12,26H,6-9,13H2,1H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.47742  SlogP: 2.62812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643975  Sterimol/B1: 2.29231  Sterimol/B2: 3.92389  Sterimol/B3: 4.09088
  Sterimol/B4: 9.45522  Sterimol/L: 19.9061 
 
 Surface and Volume Properties
  Accessible surface: 676.109  Positive charged surface: 481.214  Negative charged surface: 194.895  Volume: 377.75
  Hydrophobic surface: 535.795  Hydrophilic surface: 140.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.