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IFLAB-ZINC04032890

 MMsINC code: MMs02008029
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CCCC)c1ccc(cc1)C(=O)NCCC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C23H26N2O4/c1-3-4-13-29-19-8-5-16(6-9-19)22(26)24-12-11-18-14-17-7-10-20(28-2)15-21(17)25-23(18)27/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.19213  SlogP: 4.0297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266473  Sterimol/B1: 2.44404  Sterimol/B2: 3.64942  Sterimol/B3: 4.50492
  Sterimol/B4: 6.45414  Sterimol/L: 25.6746 
 
 Surface and Volume Properties
  Accessible surface: 727.249  Positive charged surface: 489.446  Negative charged surface: 237.802  Volume: 387.625
  Hydrophobic surface: 582.785  Hydrophilic surface: 144.464
 
 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.