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


PUBCHEM-ZINC03733860

 MMsINC code: MMs03062628
Type: Ionized
Formula: C10H22N+
SMILES:   [NH2+]1CCC(C)C1C(CC)CC
InChI:   InChI=1/C10H21N/c1-4-9(5-2)10-8(3)6-7-11-10/h8-11H,4-7H2,1-3H3/p+1/t8-,10-/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)=21.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -1.84843  SlogP: 1.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257524  Sterimol/B1: 2.47147  Sterimol/B2: 2.77257  Sterimol/B3: 3.96892
  Sterimol/B4: 6.50137  Sterimol/L: 9.61192 
 
 Surface and Volume Properties
  Accessible surface: 384.29  Positive charged surface: 307.638  Negative charged surface: 76.6524  Volume: 193
  Hydrophobic surface: 281.252  Hydrophilic surface: 103.038
 
 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:  
   
Parent related molecule:


MMs03062627
PUBCHEM-ZINC03733860