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


ACDBLOCKS-ZINC04234858

 MMsINC code: MMs00002118
Type: Neutral
Formula: C12H24N2
SMILES:   N1CCCCC1CN1CCCCC1C
InChI:   InChI=1/C12H24N2/c1-11-6-3-5-9-14(11)10-12-7-2-4-8-13-12/h11-13H,2-10H2,1H3/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)=32.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -1.09088  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176663  Sterimol/B1: 2.4631  Sterimol/B2: 3.33607  Sterimol/B3: 4.52089
  Sterimol/B4: 5.92878  Sterimol/L: 12.378 
 
 Surface and Volume Properties
  Accessible surface: 424.534  Positive charged surface: 357.109  Negative charged surface: 67.4248  Volume: 222.25
  Hydrophobic surface: 394.749  Hydrophilic surface: 29.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs00002119
ACDBLOCKS-ZINC04234858