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


IBS-ZINC04762737

 MMsINC code: MMs01891923
Type: Neutral
Formula: C15H28N+
SMILES:   [NH+]1(CCCCC1)CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C15H27N/c1-12-9-13(2)15(14(3)10-12)11-16-7-5-4-6-8-16/h9,13-15H,4-8,10-11H2,1-3H3/p+1/t13-,14-,15+/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)=22.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.396 g/mol  logS: -2.58908  SlogP: 2.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154576  Sterimol/B1: 1.97019  Sterimol/B2: 2.7069  Sterimol/B3: 5.8072
  Sterimol/B4: 6.10002  Sterimol/L: 13.8942 
 
 Surface and Volume Properties
  Accessible surface: 482.941  Positive charged surface: 388.522  Negative charged surface: 94.4195  Volume: 267.625
  Hydrophobic surface: 425.046  Hydrophilic surface: 57.895
 
 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


MMs01891924
IBS-ZINC04762737