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


ACDBLOCKS-ZINC04234805

 MMsINC code: MMs00002075
Type: Neutral
Formula: C7H16N2
SMILES:   N1CCCC1CN(C)C
InChI:   InChI=1/C7H16N2/c1-9(2)6-7-4-3-5-8-7/h7-8H,3-6H2,1-2H3/t7-/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)=28.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.19225  SlogP: 0.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188941  Sterimol/B1: 2.36962  Sterimol/B2: 2.89604  Sterimol/B3: 3.98367
  Sterimol/B4: 4.34237  Sterimol/L: 10.4429 
 
 Surface and Volume Properties
  Accessible surface: 340.465  Positive charged surface: 313.707  Negative charged surface: 26.7582  Volume: 152.5
  Hydrophobic surface: 319.181  Hydrophilic surface: 21.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs00002076
ACDBLOCKS-ZINC04234805


MMs00002077
ACDBLOCKS-ZINC04234805