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


PUBCHEM-ZINC06046915

 MMsINC code: MMs03513040
Type: Neutral
Formula: C16H32N4O4
SMILES:   O(CC)C(=O)NCCCN1CCN(CC1)CCCNC(OCC)=O
InChI:   InChI=1/C16H32N4O4/c1-3-23-15(21)17-7-5-9-19-11-13-20(14-12-19)10-6-8-18-16(22)24-4-2/h3-14H2,1-2H3,(H,17,21)(H,18,22)

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)=8.59077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.456 g/mol  logS: -1.0919  SlogP: 0.8764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174266  Sterimol/B1: 2.39742  Sterimol/B2: 2.55874  Sterimol/B3: 3.7709
  Sterimol/B4: 8.32082  Sterimol/L: 24.6338 
 
 Surface and Volume Properties
  Accessible surface: 705.765  Positive charged surface: 586.538  Negative charged surface: 119.227  Volume: 349.25
  Hydrophobic surface: 522.191  Hydrophilic surface: 183.574
 
 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


MMs03513041
PUBCHEM-ZINC06046915