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


CHEMBRIDGE-ZINC02049849

 MMsINC code: MMs00700822
Type: Ionized
Formula: C15H18NO+
SMILES:   O(CC[NH2+]C)c1ccccc1-c1ccccc1
InChI:   InChI=1/C15H17NO/c1-16-11-12-17-15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3/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)=55.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.60419  SlogP: 1.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147027  Sterimol/B1: 3.24637  Sterimol/B2: 3.52029  Sterimol/B3: 3.80341
  Sterimol/B4: 6.12513  Sterimol/L: 12.0861 
 
 Surface and Volume Properties
  Accessible surface: 452.354  Positive charged surface: 332.512  Negative charged surface: 118.76  Volume: 248.625
  Hydrophobic surface: 411.405  Hydrophilic surface: 40.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00700821
CHEMBRIDGE-ZINC02049849