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PUBCHEM-ZINC04762387

 MMsINC code: MMs03167722
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCCNC(OCc1ccccc1)=O)C(=O)N
InChI:   InChI=1/C22H27N3O5/c23-20(26)19(25-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-24-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.50899  SlogP: 3.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288691  Sterimol/B1: 2.936  Sterimol/B2: 4.25209  Sterimol/B3: 5.55202
  Sterimol/B4: 8.28489  Sterimol/L: 22.9769 
 
 Surface and Volume Properties
  Accessible surface: 789.392  Positive charged surface: 498.907  Negative charged surface: 290.485  Volume: 402.5
  Hydrophobic surface: 567.298  Hydrophilic surface: 222.094
 
 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.