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ASINEX-ZINC04231171

 MMsINC code: MMs00320670
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1CCOc2c1cc1C=C(CN(C(=O)c3ccccc3)CCCO)C(=O)Nc1c2
InChI:   InChI=1/C22H22N2O5/c25-8-4-7-24(22(27)15-5-2-1-3-6-15)14-17-11-16-12-19-20(29-10-9-28-19)13-18(16)23-21(17)26/h1-3,5-6,11-13,25H,4,7-10,14H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.30809  SlogP: 2.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107997  Sterimol/B1: 2.28757  Sterimol/B2: 3.38968  Sterimol/B3: 6.56632
  Sterimol/B4: 8.12725  Sterimol/L: 16.9515 
 
 Surface and Volume Properties
  Accessible surface: 636.887  Positive charged surface: 434.087  Negative charged surface: 202.8  Volume: 365
  Hydrophobic surface: 480.047  Hydrophilic surface: 156.84
 
 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.