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


ACROSORGANICS-ZINC03641749

 MMsINC code: MMs00015049
Type: Neutral
Formula: C7H15N
SMILES:   N1C(CCCC1C)C
InChI:   InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/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)=6.19959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.76605  SlogP: 1.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276469  Sterimol/B1: 2.26843  Sterimol/B2: 2.54422  Sterimol/B3: 3.86124
  Sterimol/B4: 5.3578  Sterimol/L: 8.70509 
 
 Surface and Volume Properties
  Accessible surface: 302.147  Positive charged surface: 235.353  Negative charged surface: 66.7938  Volume: 136.375
  Hydrophobic surface: 242.067  Hydrophilic surface: 60.08
 
 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


MMs00015050
ACROSORGANICS-ZINC03641749