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


CHEMBLOCK-ZINC04558362

 MMsINC code: MMs00557053
Type: Neutral
Formula: C15H28N2
SMILES:   NC(CCC)C12CC3(CC(C1)CC(C2)C3)CN
InChI:   InChI=1/C15H28N2/c1-2-3-13(17)15-7-11-4-12(8-15)6-14(5-11,9-15)10-16/h11-13H,2-10,16-17H2,1H3/t11-,12+,13-,14+,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)=53.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -2.66939  SlogP: 2.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154632  Sterimol/B1: 3.62535  Sterimol/B2: 4.02563  Sterimol/B3: 4.12548
  Sterimol/B4: 4.34837  Sterimol/L: 14.4058 
 
 Surface and Volume Properties
  Accessible surface: 458.949  Positive charged surface: 379.099  Negative charged surface: 79.8496  Volume: 256.75
  Hydrophobic surface: 343.778  Hydrophilic surface: 115.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00557054
CHEMBLOCK-ZINC04558362