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


PUBCHEM-ZINC02008272

 MMsINC code: MMs02847606
Type: Ionized
Formula: C14H20N+
SMILES:   [NH+]1(CCc2c(C1)cccc2)CC1CCC1
InChI:   InChI=1/C14H19N/c1-2-7-14-11-15(9-8-13(14)6-1)10-12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2/p+1

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)=42.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.321 g/mol  logS: -2.55974  SlogP: 1.69407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906443  Sterimol/B1: 2.87115  Sterimol/B2: 3.55898  Sterimol/B3: 3.72434
  Sterimol/B4: 4.95232  Sterimol/L: 13.8379 
 
 Surface and Volume Properties
  Accessible surface: 446.228  Positive charged surface: 206.253  Negative charged surface: 82.4146  Volume: 229.375
  Hydrophobic surface: 429.263  Hydrophilic surface: 16.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02847605
PUBCHEM-ZINC02008272