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


AURORAFEINCHEMIE-ZINC02139012

 MMsINC code: MMs00451375
Type: Tautomer
Formula: C14H21N
SMILES:   N1C(CC(c2c(cccc2)C1C)C)(C)C
InChI:   InChI=1/C14H21N/c1-10-9-14(3,4)15-11(2)13-8-6-5-7-12(10)13/h5-8,10-11,15H,9H2,1-4H3/t10-,11-/m0/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)=81.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.00787  SlogP: 3.7185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353091  Sterimol/B1: 2.06938  Sterimol/B2: 2.5962  Sterimol/B3: 5.55082
  Sterimol/B4: 6.02021  Sterimol/L: 10.9697 
 
 Surface and Volume Properties
  Accessible surface: 410.984  Positive charged surface: 276.959  Negative charged surface: 134.025  Volume: 230.875
  Hydrophobic surface: 328.768  Hydrophilic surface: 82.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00451374
AURORAFEINCHEMIE-ZINC02139012