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


PUBCHEM-ZINC02035314

 MMsINC code: MMs02860998
Type: Ionized
Formula: C12H17N2O+
SMILES:   O(C)c1cc2c([nH]cc2C(C[NH3+])C)cc1
InChI:   InChI=1/C12H16N2O/c1-8(6-13)11-7-14-12-4-3-9(15-2)5-10(11)12/h3-5,7-8,14H,6,13H2,1-2H3/p+1/t8-/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)=33.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.62893  SlogP: 1.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835137  Sterimol/B1: 2.36615  Sterimol/B2: 4.31874  Sterimol/B3: 4.82405
  Sterimol/B4: 4.86421  Sterimol/L: 12.5623 
 
 Surface and Volume Properties
  Accessible surface: 440.43  Positive charged surface: 336.683  Negative charged surface: 99.304  Volume: 218.25
  Hydrophobic surface: 299.4  Hydrophilic surface: 141.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02860997
PUBCHEM-ZINC02035314