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ENAMINE-ZINC06625467

MMsINC code: MMs01687294

Type: Neutral
Formula: C22H24N2O5
SMILES:   O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)CNC(C)c1ccccc1OC
InChI:   InChI=1/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.29914  SlogP: 4.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653162  Sterimol/B1: 3.32314  Sterimol/B2: 4.07681  Sterimol/B3: 4.59747
  Sterimol/B4: 8.97126  Sterimol/L: 19.7187 
 
 Surface and Volume Properties
  Accessible surface: 701.62  Positive charged surface: 466.09  Negative charged surface: 235.53  Volume: 380.375
  Hydrophobic surface: 519.359  Hydrophilic surface: 182.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01687295
ENAMINE-ZINC06625467