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ENAMINE-ZINC03349307

 MMsINC code: MMs01388523
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(C(=O)Nc1ccc(cc1)CC)C)C(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C22H26N2O4/c1-4-17-10-12-19(13-11-17)24-22(27)15(2)28-21(26)14-20(23-16(3)25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)(H,24,27)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.14124  SlogP: 3.48217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800467  Sterimol/B1: 2.48806  Sterimol/B2: 4.51298  Sterimol/B3: 5.61346
  Sterimol/B4: 6.98482  Sterimol/L: 20.7197 
 
 Surface and Volume Properties
  Accessible surface: 713.517  Positive charged surface: 440.184  Negative charged surface: 273.333  Volume: 383.5
  Hydrophobic surface: 573.426  Hydrophilic surface: 140.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.