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PUBCHEM-ZINC01366873

 MMsINC code: MMs02799935
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1ccccc1C(=O)N(CC1=Cc2cc(OCC)ccc2NC1=O)CCO
InChI:   InChI=1/C22H24N2O5/c1-3-29-17-8-9-19-15(13-17)12-16(21(26)23-19)14-24(10-11-25)22(27)18-6-4-5-7-20(18)28-2/h4-9,12-13,25H,3,10-11,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.28469  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113263  Sterimol/B1: 4.49959  Sterimol/B2: 5.16911  Sterimol/B3: 5.18516
  Sterimol/B4: 5.99724  Sterimol/L: 17.7972 
 
 Surface and Volume Properties
  Accessible surface: 638.365  Positive charged surface: 459.107  Negative charged surface: 179.258  Volume: 376
  Hydrophobic surface: 478.902  Hydrophilic surface: 159.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.