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


IBS-ZINC05532750

 MMsINC code: MMs01955206
Type: Ionized
Formula: C19H27N2O+
SMILES:   O=C(C[NH+]1C(CCCC1C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C19H26N2O/c1-12-8-9-16-17(10-12)20-15(4)19(16)18(22)11-21-13(2)6-5-7-14(21)3/h8-10,13-14,20H,5-7,11H2,1-4H3/p+1/t13-,14-/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)=59.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.04907  SlogP: 2.81324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832561  Sterimol/B1: 3.18926  Sterimol/B2: 3.72288  Sterimol/B3: 4.46187
  Sterimol/B4: 6.86393  Sterimol/L: 16.1061 
 
 Surface and Volume Properties
  Accessible surface: 565.982  Positive charged surface: 378.626  Negative charged surface: 182.069  Volume: 324.75
  Hydrophobic surface: 481.949  Hydrophilic surface: 84.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01955205
IBS-ZINC05532750