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IBS-ZINC01799574

 MMsINC code: MMs01775525
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(CCCCC)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(=O)N
InChI:   InChI=1/C22H26N2O4/c1-3-4-7-14-28-19-12-10-16(15-20(19)27-2)11-13-21(25)24-18-9-6-5-8-17(18)22(23)26/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H2,23,26)(H,24,25)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.77299  SlogP: 4.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127776  Sterimol/B1: 2.69426  Sterimol/B2: 2.98188  Sterimol/B3: 3.25741
  Sterimol/B4: 9.96165  Sterimol/L: 22.6169 
 
 Surface and Volume Properties
  Accessible surface: 726.753  Positive charged surface: 492.474  Negative charged surface: 234.279  Volume: 379.875
  Hydrophobic surface: 556.221  Hydrophilic surface: 170.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.