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ENAMINE-ZINC07191821

 MMsINC code: MMs01724283
Type: Neutral
Formula: C22H28N2O5
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc(OC)ccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H28N2O5/c1-26-18-6-4-5-17(13-18)22(25)23-15-19(24-9-11-29-12-10-24)16-7-8-20(27-2)21(14-16)28-3/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -3.63942  SlogP: 2.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114287  Sterimol/B1: 3.59801  Sterimol/B2: 3.90835  Sterimol/B3: 5.44291
  Sterimol/B4: 6.70095  Sterimol/L: 19.8575 
 
 Surface and Volume Properties
  Accessible surface: 679.727  Positive charged surface: 536.164  Negative charged surface: 143.563  Volume: 387.625
  Hydrophobic surface: 601.339  Hydrophilic surface: 78.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01724284
ENAMINE-ZINC07191821