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


IBS-ZINC00248737

 MMsINC code: MMs01733698
Type: Tautomer
Formula: C10H20N2+2
SMILES:   [NH3+]C12CC3([NH3+])CC(C1)CC(C2)C3
InChI:   InChI=1/C10H18N2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6,11-12H2/p+2/t7-,8+,9+,10-

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)=46.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.04773  SlogP: -0.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.503424  Sterimol/B1: 2.13903  Sterimol/B2: 3.65053  Sterimol/B3: 3.65097
  Sterimol/B4: 5.6966  Sterimol/L: 9.28231 
 
 Surface and Volume Properties
  Accessible surface: 356.11  Positive charged surface: 321.136  Negative charged surface: 34.9733  Volume: 181.875
  Hydrophobic surface: 235.106  Hydrophilic surface: 121.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01733697
IBS-ZINC00248737