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


PUBCHEM-ZINC02931980

 MMsINC code: MMs02961764
Type: Ionized
Formula: C14H24NO+
SMILES:   O(CC[NH2+]C(C)(C)C)c1c(cccc1C)C
InChI:   InChI=1/C14H23NO/c1-11-7-6-8-12(2)13(11)16-10-9-15-14(3,4)5/h6-8,15H,9-10H2,1-5H3/p+1

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)=49.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -2.48038  SlogP: 2.04414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09608  Sterimol/B1: 2.37582  Sterimol/B2: 3.3546  Sterimol/B3: 3.57955
  Sterimol/B4: 7.16124  Sterimol/L: 14.1932 
 
 Surface and Volume Properties
  Accessible surface: 481.917  Positive charged surface: 338.142  Negative charged surface: 143.775  Volume: 256.875
  Hydrophobic surface: 421.45  Hydrophilic surface: 60.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02961763
PUBCHEM-ZINC02931980