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ENAMINE-ZINC03303730

 MMsINC code: MMs01359944
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1CCOc2c1cc(NC(C(=O)Nc1cc(OC)ccc1)c1ccccc1)cc2
InChI:   InChI=1/C23H22N2O4/c1-27-19-9-5-8-17(14-19)25-23(26)22(16-6-3-2-4-7-16)24-18-10-11-20-21(15-18)29-13-12-28-20/h2-11,14-15,22,24H,12-13H2,1H3,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.24565  SlogP: 4.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053095  Sterimol/B1: 3.99403  Sterimol/B2: 4.14624  Sterimol/B3: 4.64348
  Sterimol/B4: 7.42659  Sterimol/L: 20.4522 
 
 Surface and Volume Properties
  Accessible surface: 678.748  Positive charged surface: 456.96  Negative charged surface: 221.788  Volume: 374.25
  Hydrophobic surface: 610.985  Hydrophilic surface: 67.763
 
 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: no related molecules available.