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


NCID-ZINC01698151

 MMsINC code: MMs02328525
Type: Tautomer
Formula: C7H15N
SMILES:   N1CCC(CC1)(C)C
InChI:   InChI=1/C7H15N/c1-7(2)3-5-8-6-4-7/h8H,3-6H2,1-2H3

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)=17.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -1.14207  SlogP: 1.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.491313  Sterimol/B1: 2.56911  Sterimol/B2: 3.62313  Sterimol/B3: 3.62603
  Sterimol/B4: 4.15031  Sterimol/L: 8.30527 
 
 Surface and Volume Properties
  Accessible surface: 298.775  Positive charged surface: 241.798  Negative charged surface: 56.9775  Volume: 134.875
  Hydrophobic surface: 233.469  Hydrophilic surface: 65.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02328524
NCID-ZINC01698151