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PUBCHEM-ZINC05714370

 MMsINC code: MMs03356246
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(=O)NC(NC(OC(C)(C)C)=O)Cc1ccccc1
InChI:   InChI=1/C22H27N3O5/c1-22(2,3)30-21(28)24-18(14-16-10-6-4-7-11-16)23-19(26)25-20(27)29-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,24,28)(H2,23,25,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.77748  SlogP: 3.98227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483741  Sterimol/B1: 2.7563  Sterimol/B2: 3.22103  Sterimol/B3: 4.18693
  Sterimol/B4: 8.96181  Sterimol/L: 20.4505 
 
 Surface and Volume Properties
  Accessible surface: 750.024  Positive charged surface: 468.561  Negative charged surface: 281.463  Volume: 401.5
  Hydrophobic surface: 550.991  Hydrophilic surface: 199.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.