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AURORAFEINCHEMIE-ZINC03364249

 MMsINC code: MMs00456116
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)CC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C23H26N2O5/c1-14(2)21(25-22(28)18-9-5-7-15(3)11-18)23(29)30-13-20(27)24-19-10-6-8-17(12-19)16(4)26/h5-12,14,21H,13H2,1-4H3,(H,24,27)(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.45255  SlogP: 3.13392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431927  Sterimol/B1: 2.15828  Sterimol/B2: 3.47124  Sterimol/B3: 6.06698
  Sterimol/B4: 6.19865  Sterimol/L: 21.781 
 
 Surface and Volume Properties
  Accessible surface: 727.474  Positive charged surface: 430.851  Negative charged surface: 296.623  Volume: 400
  Hydrophobic surface: 549.771  Hydrophilic surface: 177.703
 
 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.