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


ENAMINE-ZINC03532923

 MMsINC code: MMs01494673
Type: Neutral
Formula: C18H28N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NC2CCCCC2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C18H28N4O4/c1-12-7-5-6-10-18(12)15(24)22(17(26)21-18)11-14(23)20-16(25)19-13-8-3-2-4-9-13/h12-13H,2-11H2,1H3,(H,21,26)(H2,19,20,23,25)/t12-,18+/m1/s1

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)=9.25735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -3.57964  SlogP: 1.6456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425975  Sterimol/B1: 2.50571  Sterimol/B2: 3.33698  Sterimol/B3: 4.62972
  Sterimol/B4: 6.06057  Sterimol/L: 18.9624 
 
 Surface and Volume Properties
  Accessible surface: 614.657  Positive charged surface: 451.92  Negative charged surface: 162.737  Volume: 345.125
  Hydrophobic surface: 434.551  Hydrophilic surface: 180.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.