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


IBS-ZINC01738995

 MMsINC code: MMs01772013
Type: Neutral
Formula: C19H23N4O+
SMILES:   OCCCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1CC
InChI:   InChI=1/C19H22N4O/c1-3-14-13(2)15(12-20)19-22-16-8-4-5-9-17(16)23(19)18(14)21-10-6-7-11-24/h4-5,8-9,24H,3,6-7,10-11H2,1-2H3,(H,21,22)/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)=109.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.20764  SlogP: 2.83347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256317  Sterimol/B1: 2.25601  Sterimol/B2: 3.57077  Sterimol/B3: 6.53943
  Sterimol/B4: 7.9991  Sterimol/L: 12.5105 
 
 Surface and Volume Properties
  Accessible surface: 574.554  Positive charged surface: 387.497  Negative charged surface: 187.057  Volume: 325.75
  Hydrophobic surface: 376.568  Hydrophilic surface: 197.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules: no related molecules available.