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


ASINEX-ZINC02900278

 MMsINC code: MMs00280622
Type: Ionized
Formula: C19H23N2O+
SMILES:   O(C)c1ccc(cc1C)C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O/c1-14-11-15(7-8-19(14)22-2)12-20-10-9-16-13-21-18-6-4-3-5-17(16)18/h3-8,11,13,20-21H,9-10,12H2,1-2H3/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)=51.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -3.43111  SlogP: 3.05739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254817  Sterimol/B1: 2.24964  Sterimol/B2: 2.76435  Sterimol/B3: 3.54607
  Sterimol/B4: 7.22583  Sterimol/L: 19.1639 
 
 Surface and Volume Properties
  Accessible surface: 595.286  Positive charged surface: 427.035  Negative charged surface: 163.991  Volume: 316.875
  Hydrophobic surface: 515.553  Hydrophilic surface: 79.733
 
 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:


MMs00280621
ASINEX-ZINC02900278