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


SIAL-ZINC04823334

 MMsINC code: MMs03926024
Type: Ionized
Formula: C11H19N2+
SMILES:   [NH+](CC)(CC)C1C=CCCC1C#N
InChI:   InChI=1/C11H18N2/c1-3-13(4-2)11-8-6-5-7-10(11)9-12/h6,8,10-11H,3-5,7H2,1-2H3/p+1/t10-,11+/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)=15.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.287 g/mol  logS: -1.30411  SlogP: 0.769484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241471  Sterimol/B1: 2.77622  Sterimol/B2: 3.33035  Sterimol/B3: 4.24182
  Sterimol/B4: 6.51413  Sterimol/L: 10.3837 
 
 Surface and Volume Properties
  Accessible surface: 402.985  Positive charged surface: 287.802  Negative charged surface: 115.183  Volume: 209.375
  Hydrophobic surface: 274.201  Hydrophilic surface: 128.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03926023
SIAL-ZINC04823334