logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03455441

 MMsINC code: MMs01453672
Type: Neutral
Formula: C23H27N3O5
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)c1cc(n(CCCOC)c1C)C)=O
InChI:   InChI=1/C23H27N3O5/c1-15-13-18(16(2)26(15)11-6-12-30-3)20(27)14-31-22(28)10-9-21-24-19-8-5-4-7-17(19)23(29)25-21/h4-5,7-8,13H,6,9-12,14H2,1-3H3,(H,24,25,29)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=59.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -3.77113  SlogP: 3.38754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147443  Sterimol/B1: 2.40214  Sterimol/B2: 3.23884  Sterimol/B3: 4.21255
  Sterimol/B4: 8.33364  Sterimol/L: 24.5329 
 
 Surface and Volume Properties
  Accessible surface: 760.674  Positive charged surface: 518.018  Negative charged surface: 242.656  Volume: 409.875
  Hydrophobic surface: 597.888  Hydrophilic surface: 162.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.