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ENAMINE-ZINC06462642

 MMsINC code: MMs01663580
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1C(CN(CC1C)C(=O)COc1ccccc1C(=O)NCc1ccccc1)C
InChI:   InChI=1/C22H26N2O4/c1-16-13-24(14-17(2)28-16)21(25)15-27-20-11-7-6-10-19(20)22(26)23-12-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.36177  SlogP: 2.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391692  Sterimol/B1: 2.37574  Sterimol/B2: 2.40503  Sterimol/B3: 5.00827
  Sterimol/B4: 8.70743  Sterimol/L: 20.2235 
 
 Surface and Volume Properties
  Accessible surface: 687.6  Positive charged surface: 448.174  Negative charged surface: 239.426  Volume: 376.375
  Hydrophobic surface: 568.31  Hydrophilic surface: 119.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.