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


NCID-ZINC01859111

 MMsINC code: MMs02372974
Type: Tautomer
Formula: C12H21N
SMILES:   NCCC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C12H21N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7,13H2/t8-,9+,10-,11+,12-

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)=33.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -4.14174  SlogP: 2.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286789  Sterimol/B1: 3.10931  Sterimol/B2: 3.92142  Sterimol/B3: 3.98572
  Sterimol/B4: 4.75836  Sterimol/L: 11.0595 
 
 Surface and Volume Properties
  Accessible surface: 375.749  Positive charged surface: 316.194  Negative charged surface: 59.5552  Volume: 198.875
  Hydrophobic surface: 309.097  Hydrophilic surface: 66.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs02372973
NCID-ZINC01859111