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


TIMTEC-ZINC00041604

 MMsINC code: MMs03944953
Type: Ionized
Formula: C12H23N2+
SMILES:   [NH+]1(CCN(CC1)C)CC1CCC=CC1
InChI:   InChI=1/C12H22N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-3,12H,4-11H2,1H3/p+1/t12-/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)=46.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -0.52082  SlogP: 0.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105245  Sterimol/B1: 3.09067  Sterimol/B2: 3.24347  Sterimol/B3: 3.57543
  Sterimol/B4: 4.41057  Sterimol/L: 13.811 
 
 Surface and Volume Properties
  Accessible surface: 439.363  Positive charged surface: 383.753  Negative charged surface: 55.6094  Volume: 225.5
  Hydrophobic surface: 384.452  Hydrophilic surface: 54.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03944952
TIMTEC-ZINC00041604