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


PUBCHEM-ZINC06168582

 MMsINC code: MMs03577071
Type: Ionized
Formula: C13H28N2+2
SMILES:   [NH2+]1CCC(CC)C1C1CCC[NH+](C1)CC
InChI:   InChI=1/C13H26N2/c1-3-11-7-8-14-13(11)12-6-5-9-15(4-2)10-12/h11-14H,3-10H2,1-2H3/p+2/t11-,12+,13-/m0/s1

Download   format file 
Drug Similarity  |  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)=42.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -1.43188  SlogP: -0.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787482  Sterimol/B1: 2.94357  Sterimol/B2: 2.98343  Sterimol/B3: 3.36359
  Sterimol/B4: 6.53429  Sterimol/L: 14.014 
 
 Surface and Volume Properties
  Accessible surface: 468.895  Positive charged surface: 406.413  Negative charged surface: 62.4826  Volume: 252.125
  Hydrophobic surface: 365.432  Hydrophilic surface: 103.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03577070
PUBCHEM-ZINC06168582