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


PUBCHEM-ZINC06358143

 MMsINC code: MMs03684517
Type: Neutral
Formula: C13H27N3
SMILES:   N12C(N(CCC1)CC(N)CC(C)C)CCC2
InChI:   InChI=1/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m1/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)=29.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.38 g/mol  logS: -1.42082  SlogP: 1.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851806  Sterimol/B1: 3.02118  Sterimol/B2: 3.32544  Sterimol/B3: 3.70355
  Sterimol/B4: 6.01915  Sterimol/L: 13.6799 
 
 Surface and Volume Properties
  Accessible surface: 472.95  Positive charged surface: 399.015  Negative charged surface: 73.9346  Volume: 253.375
  Hydrophobic surface: 391.597  Hydrophilic surface: 81.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03684518
PUBCHEM-ZINC06358143