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PUBCHEM-ZINC05962725

 MMsINC code: MMs03462993
Type: Neutral
Formula: C22H34N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)COC)CC(C)C
InChI:   InChI=1/C22H34N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-19H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.523 g/mol  logS: -5.37323  SlogP: 3.3403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560981  Sterimol/B1: 2.52226  Sterimol/B2: 3.00295  Sterimol/B3: 4.84702
  Sterimol/B4: 9.69184  Sterimol/L: 20.8243 
 
 Surface and Volume Properties
  Accessible surface: 756.915  Positive charged surface: 516.133  Negative charged surface: 240.781  Volume: 415
  Hydrophobic surface: 569.869  Hydrophilic surface: 187.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.