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


PUBCHEM-ZINC00278518

 MMsINC code: MMs02649431
Type: Ionized
Formula: C14H30N2+2
SMILES:   [NH+](CC[NH+](CC1CCC=CC1)C)(CC)CC
InChI:   InChI=1/C14H28N2/c1-4-16(5-2)12-11-15(3)13-14-9-7-6-8-10-14/h6-7,14H,4-5,8-13H2,1-3H3/p+2/t14-/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)=59.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -1.00201  SlogP: -0.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107532  Sterimol/B1: 2.49542  Sterimol/B2: 3.00611  Sterimol/B3: 4.6905
  Sterimol/B4: 8.05171  Sterimol/L: 14.4961 
 
 Surface and Volume Properties
  Accessible surface: 521.159  Positive charged surface: 430.508  Negative charged surface: 90.6513  Volume: 278.125
  Hydrophobic surface: 402.719  Hydrophilic surface: 118.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02649430
PUBCHEM-ZINC00278518