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ASINEX-ZINC01335824

 MMsINC code: MMs00238563
Type: Neutral
Formula: C22H23N3O5
SMILES:   O1CCOc2c1cc1C=C(CN(CCO)C(=O)NCc3ccccc3)C(=O)Nc1c2
InChI:   InChI=1/C22H23N3O5/c26-7-6-25(22(28)23-13-15-4-2-1-3-5-15)14-17-10-16-11-19-20(30-9-8-29-19)12-18(16)24-21(17)27/h1-5,10-12,26H,6-9,13-14H2,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -3.94754  SlogP: 2.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885674  Sterimol/B1: 2.54305  Sterimol/B2: 3.10878  Sterimol/B3: 6.07352
  Sterimol/B4: 8.59374  Sterimol/L: 19.2888 
 
 Surface and Volume Properties
  Accessible surface: 685.472  Positive charged surface: 483.396  Negative charged surface: 202.076  Volume: 377
  Hydrophobic surface: 534.709  Hydrophilic surface: 150.763
 
 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.