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


ENAMINE-ZINC03437325

 MMsINC code: MMs01441529
Type: Neutral
Formula: C21H28N2O3
SMILES:   o1nc(C)c(COc2ccc(cc2)CC(=O)NC2CCCCCC2)c1C
InChI:   InChI=1/C21H28N2O3/c1-15-20(16(2)26-23-15)14-25-19-11-9-17(10-12-19)13-21(24)22-18-7-5-3-4-6-8-18/h9-12,18H,3-8,13-14H2,1-2H3,(H,22,24)

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)=85.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.67025  SlogP: 4.51831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413766  Sterimol/B1: 3.07501  Sterimol/B2: 3.17682  Sterimol/B3: 4.40763
  Sterimol/B4: 6.98854  Sterimol/L: 19.5732 
 
 Surface and Volume Properties
  Accessible surface: 666.048  Positive charged surface: 444.2  Negative charged surface: 221.848  Volume: 362.125
  Hydrophobic surface: 596.924  Hydrophilic surface: 69.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.