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


PUBCHEM-ZINC05926909

 MMsINC code: MMs03447194
Type: Neutral
Formula: C16H28N6O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)CC)N(C1=2)CC(C)C)C
InChI:   InChI=1/C16H26N6O2/c1-5-20-6-8-21(9-7-20)15-17-13-12(22(15)10-11(2)3)14(23)18-16(24)19(13)4/h11H,5-10H2,1-4H3,(H,18,23,24)/p+2

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)=34.2323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -1.8287  SlogP: -1.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113652  Sterimol/B1: 3.37491  Sterimol/B2: 4.63154  Sterimol/B3: 5.40743
  Sterimol/B4: 6.31018  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 584.881  Positive charged surface: 464.037  Negative charged surface: 120.844  Volume: 334.25
  Hydrophobic surface: 368.406  Hydrophilic surface: 216.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.