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


PUBCHEM-ZINC02013453

 MMsINC code: MMs02850570
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(C([NH2+]C)C)(CC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-4-12(14,10(2)13-3)11-8-6-5-7-9-11/h5-10,13-14H,4H2,1-3H3/p+1/t10-,12+/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)=47.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.75464  SlogP: 1.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260106  Sterimol/B1: 2.50326  Sterimol/B2: 3.36724  Sterimol/B3: 4.16445
  Sterimol/B4: 7.49697  Sterimol/L: 10.9674 
 
 Surface and Volume Properties
  Accessible surface: 421.883  Positive charged surface: 309.513  Negative charged surface: 112.37  Volume: 220.375
  Hydrophobic surface: 329.119  Hydrophilic surface: 92.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02850569
PUBCHEM-ZINC02013453