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


NCID-ZINC01682878

 MMsINC code: MMs02316509
Type: Neutral
Formula: C12H22N+
SMILES:   [NH+]1(CC2C(CC=CC2)C1)CCCC
InChI:   InChI=1/C12H21N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-13/h4-5,11-12H,2-3,6-10H2,1H3/p+1/t11-,12-/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)=18.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -1.22824  SlogP: 1.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623844  Sterimol/B1: 3.03173  Sterimol/B2: 3.06254  Sterimol/B3: 3.43957
  Sterimol/B4: 4.40529  Sterimol/L: 14.452 
 
 Surface and Volume Properties
  Accessible surface: 430.846  Positive charged surface: 355.371  Negative charged surface: 75.4744  Volume: 214.625
  Hydrophobic surface: 351.33  Hydrophilic surface: 79.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules


MMs02316510
NCID-ZINC01682878