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


ENAMINE-ZINC05172711

 MMsINC code: MMs01594815
Type: Tautomer
Formula: C22H25N3O3
SMILES:   o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C22H25N3O3/c1-24-9-11-25(12-10-24)18-5-3-17(4-6-18)23-22(26)13-16-15-28-21-14-19(27-2)7-8-20(16)21/h3-8,14-15H,9-13H2,1-2H3,(H,23,26)

Download   format file 
Drug Similarity  |  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)=170.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.88619  SlogP: 3.37437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06004  Sterimol/B1: 3.72939  Sterimol/B2: 3.77952  Sterimol/B3: 4.32404
  Sterimol/B4: 7.13204  Sterimol/L: 19.4123 
 
 Surface and Volume Properties
  Accessible surface: 672.097  Positive charged surface: 499.583  Negative charged surface: 169.149  Volume: 372.625
  Hydrophobic surface: 598.429  Hydrophilic surface: 73.668
 
 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:  
   
Parent related molecule:


MMs01594814
ENAMINE-ZINC05172711