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


ASINEX-ZINC00169432

 MMsINC code: MMs00083649
Type: Ionized
Formula: C15H19N2O2+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C15H18N2O2/c1-18-14-7-6-12(9-15(14)19-2)10-16-11-13-5-3-4-8-17-13/h3-9,16H,10-11H2,1-2H3/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)=58.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -1.86443  SlogP: 1.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765736  Sterimol/B1: 2.228  Sterimol/B2: 3.14142  Sterimol/B3: 4.02774
  Sterimol/B4: 7.20981  Sterimol/L: 16.0153 
 
 Surface and Volume Properties
  Accessible surface: 535.591  Positive charged surface: 427.536  Negative charged surface: 108.055  Volume: 269.875
  Hydrophobic surface: 490.304  Hydrophilic surface: 45.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00083648
ASINEX-ZINC00169432