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


IBS-ZINC03882777

 MMsINC code: MMs01871949
Type: Ionized
Formula: C12H27N3+2
SMILES:   [NH+]1(CCCCC1CC[NH+]1CCNCC1)C
InChI:   InChI=1/C12H25N3/c1-14-8-3-2-4-12(14)5-9-15-10-6-13-7-11-15/h12-13H,2-11H2,1H3/p+2/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)=64.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.369 g/mol  logS: -0.20924  SlogP: -2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628051  Sterimol/B1: 2.05923  Sterimol/B2: 2.99491  Sterimol/B3: 3.33207
  Sterimol/B4: 6.68138  Sterimol/L: 14.1098 
 
 Surface and Volume Properties
  Accessible surface: 470.538  Positive charged surface: 442.125  Negative charged surface: 28.4129  Volume: 246.25
  Hydrophobic surface: 383.821  Hydrophilic surface: 86.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01871947
IBS-ZINC03882777