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


ASINEX-ZINC04729212

 MMsINC code: MMs00366822
Type: Neutral
Formula: C16H30N+
SMILES:   [N+]1(CCCCC1)(CC1C(CC(=CC1C)C)C)C
InChI:   InChI=1/C16H30N/c1-13-10-14(2)16(15(3)11-13)12-17(4)8-6-5-7-9-17/h10,14-16H,5-9,11-12H2,1-4H3/q+1/t14-,15-,16-/m0/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)=107.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.423 g/mol  logS: -2.48309  SlogP: 3.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187139  Sterimol/B1: 2.11837  Sterimol/B2: 2.60642  Sterimol/B3: 4.91384
  Sterimol/B4: 6.74872  Sterimol/L: 13.5764 
 
 Surface and Volume Properties
  Accessible surface: 468.723  Positive charged surface: 372.039  Negative charged surface: 96.6841  Volume: 272.5
  Hydrophobic surface: 401.315  Hydrophilic surface: 67.408
 
 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.