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


IBS-ZINC04424413

 MMsINC code: MMs01885970
Type: Neutral
Formula: C13H26N+
SMILES:   [N+](CC1C(CC(=CC1C)C)C)(C)(C)C
InChI:   InChI=1/C13H26N/c1-10-7-11(2)13(12(3)8-10)9-14(4,5)6/h7,11-13H,8-9H2,1-6H3/q+1/t11-,12+,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)=260.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -1.72894  SlogP: 2.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208458  Sterimol/B1: 2.14389  Sterimol/B2: 2.51023  Sterimol/B3: 4.64516
  Sterimol/B4: 7.17445  Sterimol/L: 11.684 
 
 Surface and Volume Properties
  Accessible surface: 410.285  Positive charged surface: 338.394  Negative charged surface: 71.8911  Volume: 228.125
  Hydrophobic surface: 319.703  Hydrophilic surface: 90.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules: no related molecules available.