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


PUBCHEM-ZINC05841423

 MMsINC code: MMs03410963
Type: Neutral
Formula: C7H17N
SMILES:   NC(C(CCC)C)C
InChI:   InChI=1/C7H17N/c1-4-5-6(2)7(3)8/h6-7H,4-5,8H2,1-3H3/t6-,7+/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)=11.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.3703  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190152  Sterimol/B1: 2.77902  Sterimol/B2: 2.89173  Sterimol/B3: 3.36742
  Sterimol/B4: 3.90298  Sterimol/L: 10.6731 
 
 Surface and Volume Properties
  Accessible surface: 328.414  Positive charged surface: 252.095  Negative charged surface: 76.319  Volume: 147.75
  Hydrophobic surface: 213.147  Hydrophilic surface: 115.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03410964
PUBCHEM-ZINC05841423