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


CHEMSTAR-ZINC03163659

 MMsINC code: MMs01085176
Type: Ionized
Formula: C12H17N2O+
SMILES:   O(C)c1cc(c2[nH]cc(c2c1)CC[NH3+])C
InChI:   InChI=1/C12H16N2O/c1-8-5-10(15-2)6-11-9(3-4-13)7-14-12(8)11/h5-7,14H,3-4,13H2,1-2H3/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)=31.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.58763  SlogP: 1.26929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04517  Sterimol/B1: 2.43743  Sterimol/B2: 2.4502  Sterimol/B3: 3.07361
  Sterimol/B4: 7.69979  Sterimol/L: 12.259 
 
 Surface and Volume Properties
  Accessible surface: 448.929  Positive charged surface: 351.806  Negative charged surface: 92.2478  Volume: 215.5
  Hydrophobic surface: 320.232  Hydrophilic surface: 128.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01085175
CHEMSTAR-ZINC03163659