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ASINEX-ZINC04231140

 MMsINC code: MMs00320639
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccc(cc1)C)CCCO
InChI:   InChI=1/C22H22N2O5/c1-14-3-5-15(6-4-14)22(27)24(7-2-8-25)12-17-9-16-10-19-20(29-13-28-19)11-18(16)23-21(17)26/h3-6,9-11,25H,2,7-8,12-13H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.48751  SlogP: 2.58402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119308  Sterimol/B1: 2.52035  Sterimol/B2: 2.9105  Sterimol/B3: 6.36351
  Sterimol/B4: 8.68862  Sterimol/L: 17.8776 
 
 Surface and Volume Properties
  Accessible surface: 646.86  Positive charged surface: 426.1  Negative charged surface: 220.76  Volume: 365.375
  Hydrophobic surface: 453.934  Hydrophilic surface: 192.926
 
 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.