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


PUBCHEM-ZINC05369596

 MMsINC code: MMs03249708
Type: Ionized
Formula: C10H22N+
SMILES:   [NH+]1(CC(CCC1)C)C(C)(C)C
InChI:   InChI=1/C10H21N/c1-9-6-5-7-11(8-9)10(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/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)=25.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -1.40159  SlogP: 1.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201159  Sterimol/B1: 2.47669  Sterimol/B2: 3.31922  Sterimol/B3: 3.48766
  Sterimol/B4: 5.91446  Sterimol/L: 10.8659 
 
 Surface and Volume Properties
  Accessible surface: 378.546  Positive charged surface: 302.192  Negative charged surface: 76.3533  Volume: 192.5
  Hydrophobic surface: 305.742  Hydrophilic surface: 72.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03249707
PUBCHEM-ZINC05369596