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IBS-ZINC05053733

 MMsINC code: MMs01919488
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CCCC
InChI:   InChI=1/C24H28N2O4/c1-5-6-11-26(24(28)18-9-10-21(29-3)22(14-18)30-4)15-19-13-17-8-7-16(2)12-20(17)25-23(19)27/h7-10,12-14H,5-6,11,15H2,1-4H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.67814  SlogP: 4.29022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785255  Sterimol/B1: 2.27209  Sterimol/B2: 3.86272  Sterimol/B3: 4.26196
  Sterimol/B4: 11.934  Sterimol/L: 18.5387 
 
 Surface and Volume Properties
  Accessible surface: 708.496  Positive charged surface: 506.228  Negative charged surface: 202.268  Volume: 404.375
  Hydrophobic surface: 582.925  Hydrophilic surface: 125.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.