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


PUBCHEM-ZINC04695092

 MMsINC code: MMs03158377
Type: Ionized
Formula: C15H24N+
SMILES:   [NH+]1(CCC(CC1)C)CC(C)c1ccccc1
InChI:   InChI=1/C15H23N/c1-13-8-10-16(11-9-13)12-14(2)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/p+1/t14-/m1/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)=39.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -2.76455  SlogP: 2.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953197  Sterimol/B1: 3.44437  Sterimol/B2: 3.57396  Sterimol/B3: 3.90068
  Sterimol/B4: 4.2249  Sterimol/L: 15.4289 
 
 Surface and Volume Properties
  Accessible surface: 485.07  Positive charged surface: 358.668  Negative charged surface: 126.402  Volume: 255.75
  Hydrophobic surface: 432.349  Hydrophilic surface: 52.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03158376
PUBCHEM-ZINC04695092