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


NCID-ZINC04900991

 MMsINC code: MMs02415335
Type: Tautomer
Formula: C8H15N
SMILES:   N(C)(C)C1CCCC=C1
InChI:   InChI=1/C8H15N/c1-9(2)8-6-4-3-5-7-8/h4,6,8H,3,5,7H2,1-2H3/t8-/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)=24.3536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -0.742  SlogP: 1.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257497  Sterimol/B1: 2.57465  Sterimol/B2: 3.62575  Sterimol/B3: 3.9324
  Sterimol/B4: 3.95458  Sterimol/L: 9.89612 
 
 Surface and Volume Properties
  Accessible surface: 322.413  Positive charged surface: 274.536  Negative charged surface: 47.8774  Volume: 149
  Hydrophobic surface: 295.972  Hydrophilic surface: 26.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02415334
NCID-ZINC04900991