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AURORAFEINCHEMIE-ZINC05246886

 MMsINC code: MMs00473175
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(Cc1ccccc1)C(O)=O)cccc2
InChI:   InChI=1/C24H28N2O5/c1-24(2,3)31-23(30)26-15-18-12-8-7-11-17(18)14-20(26)21(27)25-19(22(28)29)13-16-9-5-4-6-10-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.66512  SlogP: 3.42684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18741  Sterimol/B1: 1.97765  Sterimol/B2: 3.96855  Sterimol/B3: 7.35691
  Sterimol/B4: 9.38124  Sterimol/L: 15.505 
 
 Surface and Volume Properties
  Accessible surface: 664.048  Positive charged surface: 427.803  Negative charged surface: 236.244  Volume: 408.875
  Hydrophobic surface: 518.598  Hydrophilic surface: 145.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00473176
AURORAFEINCHEMIE-ZINC05246886