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


APOLLO-ZINC02379471

 MMsINC code: MMs00051515
Type: Ionized
Formula: C11H25N3+2
SMILES:   [NH+]1(CCCC1)CCC[NH+]1CCNCC1
InChI:   InChI=1/C11H23N3/c1-2-7-13(6-1)8-3-9-14-10-4-12-5-11-14/h12H,1-11H2/p+2

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)=61.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: -0.00747  SlogP: -2.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543577  Sterimol/B1: 2.68216  Sterimol/B2: 2.9493  Sterimol/B3: 3.3774
  Sterimol/B4: 4.83259  Sterimol/L: 14.5983 
 
 Surface and Volume Properties
  Accessible surface: 459.12  Positive charged surface: 428.571  Negative charged surface: 30.5491  Volume: 230.375
  Hydrophobic surface: 380.059  Hydrophilic surface: 79.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00051513
APOLLO-ZINC02379471