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


NANOSIN-ZINC04756450

 MMsINC code: MMs02212421
Type: Ionized
Formula: C11H24N3O2+
SMILES:   O=C(NCCCCCCC[NH+](C)C)\C=N/O
InChI:   InChI=1/C11H23N3O2/c1-14(2)9-7-5-3-4-6-8-12-11(15)10-13-16/h10,16H,3-9H2,1-2H3,(H,12,15)/p+1/b13-10-

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)=22.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.332 g/mol  logS: -0.80668  SlogP: -0.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379655  Sterimol/B1: 2.04534  Sterimol/B2: 3.35485  Sterimol/B3: 3.38473
  Sterimol/B4: 5.10208  Sterimol/L: 17.9677 
 
 Surface and Volume Properties
  Accessible surface: 526.932  Positive charged surface: 445.765  Negative charged surface: 81.1672  Volume: 252.625
  Hydrophobic surface: 324.507  Hydrophilic surface: 202.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02212420
NANOSIN-ZINC04756450