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


IBS-ZINC00211975

 MMsINC code: MMs01732722
Type: Ionized
Formula: C19H21N2O2+
SMILES:   O(CC)c1cc(ccc1O)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C19H20N2O2/c1-2-23-17-11-12(7-8-16(17)22)18-19-14(9-10-20-18)13-5-3-4-6-15(13)21-19/h3-8,11,18,20-22H,2,9-10H2,1H3/p+1/t18-/m0/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)=46.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -3.51122  SlogP: 2.57657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115841  Sterimol/B1: 2.5094  Sterimol/B2: 4.6028  Sterimol/B3: 6.14004
  Sterimol/B4: 6.49525  Sterimol/L: 16.697 
 
 Surface and Volume Properties
  Accessible surface: 569.508  Positive charged surface: 401.429  Negative charged surface: 162.926  Volume: 311
  Hydrophobic surface: 450.13  Hydrophilic surface: 119.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01732721
IBS-ZINC00211975