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


ACROSORGANICS-ZINC02041177

 MMsINC code: MMs00012756
Type: Tautomer
Formula: C5H13N
SMILES:   NCC(CC)C
InChI:   InChI=1/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3/t5-/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)=4.92609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.52787  SlogP: 0.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15028  Sterimol/B1: 2.63323  Sterimol/B2: 3.09904  Sterimol/B3: 3.20862
  Sterimol/B4: 3.5054  Sterimol/L: 9.44738 
 
 Surface and Volume Properties
  Accessible surface: 281.596  Positive charged surface: 219.431  Negative charged surface: 62.1659  Volume: 111
  Hydrophobic surface: 180.358  Hydrophilic surface: 101.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00012755
ACROSORGANICS-ZINC02041177