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


PUBCHEM-ZINC03642650

 MMsINC code: MMs03031904
Type: Ionized
Formula: C12H17N2O2+
SMILES:   O=C1N(CC#CC[NH+]2CCCC2)C(=O)CC1
InChI:   InChI=1/C12H16N2O2/c15-11-5-6-12(16)14(11)10-4-3-9-13-7-1-2-8-13/h1-2,5-10H2/p+1

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)=-13.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -1.31123  SlogP: -1.18249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113557  Sterimol/B1: 2.53841  Sterimol/B2: 2.94603  Sterimol/B3: 4.62786
  Sterimol/B4: 5.07264  Sterimol/L: 13.3083 
 
 Surface and Volume Properties
  Accessible surface: 458.791  Positive charged surface: 336.382  Negative charged surface: 122.409  Volume: 226.75
  Hydrophobic surface: 318.859  Hydrophilic surface: 139.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03031903
PUBCHEM-ZINC03642650