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


ENAMINE-ZINC02641812

 MMsINC code: MMs01269504
Type: Tautomer
Formula: C11H22N2
SMILES:   N\1CCCCC/C/1=N\C(CCC)C
InChI:   InChI=1/C11H22N2/c1-3-7-10(2)13-11-8-5-4-6-9-12-11/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m0/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)=47.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.86536  SlogP: 2.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143652  Sterimol/B1: 2.49415  Sterimol/B2: 3.30864  Sterimol/B3: 4.02677
  Sterimol/B4: 6.1431  Sterimol/L: 12.6157 
 
 Surface and Volume Properties
  Accessible surface: 427.947  Positive charged surface: 340.17  Negative charged surface: 87.777  Volume: 211.375
  Hydrophobic surface: 343.169  Hydrophilic surface: 84.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs01269503
ENAMINE-ZINC02641812