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


ACROSORGANICS-ZINC04343433

 MMsINC code: MMs00018241
Type: Neutral
Formula: C9H20N+
SMILES:   [NH3+]C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C9H19N/c1-7-4-8(10)6-9(2,3)5-7/h7-8H,4-6,10H2,1-3H3/p+1/t7-,8+/m1/s1

Download   format file 
Drug Similarity  |  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)=21.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -2.27431  SlogP: 1.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317957  Sterimol/B1: 2.44068  Sterimol/B2: 3.34748  Sterimol/B3: 3.74198
  Sterimol/B4: 7.07794  Sterimol/L: 9.09988 
 
 Surface and Volume Properties
  Accessible surface: 355.499  Positive charged surface: 297.002  Negative charged surface: 58.4972  Volume: 174.25
  Hydrophobic surface: 237.959  Hydrophilic surface: 117.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00018242
ACROSORGANICS-ZINC04343433