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


PUBCHEM-ZINC01997393

 MMsINC code: MMs02840064
Type: Ionized
Formula: C13H19N2O+
SMILES:   O(C)c1cc2c([nH]cc2C(C([NH3+])C)C)cc1
InChI:   InChI=1/C13H18N2O/c1-8(9(2)14)12-7-15-13-5-4-10(16-3)6-11(12)13/h4-9,15H,14H2,1-3H3/p+1/t8-,9+/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)=36.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.95614  SlogP: 1.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13012  Sterimol/B1: 2.27686  Sterimol/B2: 4.46769  Sterimol/B3: 4.7094
  Sterimol/B4: 5.8173  Sterimol/L: 12.6706 
 
 Surface and Volume Properties
  Accessible surface: 458.284  Positive charged surface: 347.357  Negative charged surface: 108.13  Volume: 235
  Hydrophobic surface: 317.889  Hydrophilic surface: 140.395
 
 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:


MMs02840063
PUBCHEM-ZINC01997393