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


PUBCHEM-ZINC03614230

 MMsINC code: MMs03022645
Type: Ionized
Formula: C15H33N3O2+2
SMILES:   O(C(C)C)C(=O)N1CC[NH+](CC1)CC[NH2+]CCCCC
InChI:   InChI=1/C15H31N3O2/c1-4-5-6-7-16-8-9-17-10-12-18(13-11-17)15(19)20-14(2)3/h14,16H,4-13H2,1-3H3/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)=60.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.448 g/mol  logS: -1.71267  SlogP: -0.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345918  Sterimol/B1: 3.27257  Sterimol/B2: 3.55358  Sterimol/B3: 3.77745
  Sterimol/B4: 5.81956  Sterimol/L: 21.0915 
 
 Surface and Volume Properties
  Accessible surface: 636.791  Positive charged surface: 544.491  Negative charged surface: 92.2999  Volume: 322.25
  Hydrophobic surface: 488.767  Hydrophilic surface: 148.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03022644
PUBCHEM-ZINC03614230