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


ENAMINE-ZINC02652992

 MMsINC code: MMs01276698
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(=O)NC1CCCCC1
InChI:   InChI=1/C21H26N4O4/c1-14-19(15(2)25(24-14)17-11-7-4-8-12-17)20(27)29-13-18(26)23-21(28)22-16-9-5-3-6-10-16/h4,7-8,11-12,16H,3,5-6,9-10,13H2,1-2H3,(H2,22,23,26,28)

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)=71.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -4.41954  SlogP: 2.80444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492677  Sterimol/B1: 2.2202  Sterimol/B2: 4.17488  Sterimol/B3: 4.5879
  Sterimol/B4: 7.5427  Sterimol/L: 22.1674 
 
 Surface and Volume Properties
  Accessible surface: 720.39  Positive charged surface: 461.899  Negative charged surface: 258.491  Volume: 382.875
  Hydrophobic surface: 570.013  Hydrophilic surface: 150.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.