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


NCID-ZINC05847436

 MMsINC code: MMs02507035
Type: Neutral
Formula: C18H38N6O4
SMILES:   OC(=O)CN1CCN(CCN(CCN(CC1)CCCN)CC(O)=O)CCCN
InChI:   InChI=1/C18H38N6O4/c19-3-1-5-21-7-11-23(15-17(25)26)13-9-22(6-2-4-20)10-14-24(12-8-21)16-18(27)28/h1-16,19-20H2,(H,25,26)(H,27,28)

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)=391.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.54 g/mol  logS: 0.89112  SlogP: -1.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223138  Sterimol/B1: 3.77635  Sterimol/B2: 5.06773  Sterimol/B3: 6.22358
  Sterimol/B4: 7.14008  Sterimol/L: 15.6607 
 
 Surface and Volume Properties
  Accessible surface: 649.563  Positive charged surface: 540.811  Negative charged surface: 108.752  Volume: 390.375
  Hydrophobic surface: 352.691  Hydrophilic surface: 296.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02507036
NCID-ZINC05847436