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ENAMINE-ZINC06543135

 MMsINC code: MMs01669799
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C(=O)CC(NC(=O)C)c1ccccc1)CC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C24H28N2O5/c1-16(2)13-23(29)26-20-11-9-19(10-12-20)22(28)15-31-24(30)14-21(25-17(3)27)18-7-5-4-6-8-18/h4-12,16,21H,13-15H2,1-3H3,(H,25,27)(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.36937  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384139  Sterimol/B1: 4.12638  Sterimol/B2: 4.26687  Sterimol/B3: 4.28507
  Sterimol/B4: 6.97948  Sterimol/L: 23.7137 
 
 Surface and Volume Properties
  Accessible surface: 767.281  Positive charged surface: 480.698  Negative charged surface: 286.583  Volume: 416.25
  Hydrophobic surface: 588.345  Hydrophilic surface: 178.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.