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


NCID-ZINC05385087

 MMsINC code: MMs02457060
Type: Ionized
Formula: C16H30N4O4+2
SMILES:   OC1CCC[NH+](C1)CC1NC(=O)C(NC1=O)C[NH+]1CC(O)CCC1
InChI:   InChI=1/C16H28N4O4/c21-11-3-1-5-19(7-11)9-13-15(23)18-14(16(24)17-13)10-20-6-2-4-12(22)8-20/h11-14,21-22H,1-10H2,(H,17,24)(H,18,23)/p+2/t11-,12-,13+,14+/m0/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)=117.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.44 g/mol  logS: -0.5312  SlogP: -4.9512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711509  Sterimol/B1: 2.56366  Sterimol/B2: 3.7803  Sterimol/B3: 5.08543
  Sterimol/B4: 5.87108  Sterimol/L: 17.3484 
 
 Surface and Volume Properties
  Accessible surface: 593.682  Positive charged surface: 458.14  Negative charged surface: 135.542  Volume: 331.5
  Hydrophobic surface: 347.466  Hydrophilic surface: 246.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02457059
NCID-ZINC05385087