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


ENAMINE-ZINC05210950

 MMsINC code: MMs01597406
Type: Neutral
Formula: C19H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NCCC(C)C
InChI:   InChI=1/C19H25N3O3/c1-13(2)10-11-20-17(23)12-25-19(24)18-14(3)21-22(15(18)4)16-8-6-5-7-9-16/h5-9,13H,10-12H2,1-4H3,(H,20,23)

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)=82.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -4.27929  SlogP: 2.80824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517297  Sterimol/B1: 2.25472  Sterimol/B2: 4.19761  Sterimol/B3: 4.42015
  Sterimol/B4: 7.50133  Sterimol/L: 20.9532 
 
 Surface and Volume Properties
  Accessible surface: 673.583  Positive charged surface: 422.817  Negative charged surface: 250.767  Volume: 348
  Hydrophobic surface: 528.135  Hydrophilic surface: 145.448
 
 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.