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


ASINEX-ZINC00182112

 MMsINC code: MMs00086549
Type: Neutral
Formula: C15H28N2
SMILES:   N1(CCN(CC1)C(CC)C)CC1CCC=CC1
InChI:   InChI=1/C15H28N2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15/h4-5,14-15H,3,6-13H2,1-2H3/t14-,15-/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)=59.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -1.4014  SlogP: 2.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128772  Sterimol/B1: 2.00606  Sterimol/B2: 2.55451  Sterimol/B3: 5.24164
  Sterimol/B4: 5.78862  Sterimol/L: 14.2842 
 
 Surface and Volume Properties
  Accessible surface: 501.064  Positive charged surface: 401.655  Negative charged surface: 99.4096  Volume: 272.75
  Hydrophobic surface: 427.965  Hydrophilic surface: 73.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00086550
ASINEX-ZINC00182112