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ASINEX-ZINC04905213

 MMsINC code: MMs00400763
Type: Neutral
Formula: C22H34N2O5
SMILES:   O(C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)CC(C)C)CC
InChI:   InChI=1/C22H34N2O5/c1-7-28-20(26)18(13-15(2)3)23-19(25)17(14-16-11-9-8-10-12-16)24-21(27)29-22(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.523 g/mol  logS: -5.1183  SlogP: 3.21637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875209  Sterimol/B1: 2.27397  Sterimol/B2: 6.01765  Sterimol/B3: 6.03294
  Sterimol/B4: 7.08752  Sterimol/L: 16.7601 
 
 Surface and Volume Properties
  Accessible surface: 733.082  Positive charged surface: 496.752  Negative charged surface: 236.33  Volume: 412.25
  Hydrophobic surface: 540.823  Hydrophilic surface: 192.259
 
 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.