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


IBS-ZINC00491143

 MMsINC code: MMs01738433
Type: Ionized
Formula: C18H24N3O+
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CCCCC1
InChI:   InChI=1/C18H23N3O/c22-18(13-20-9-4-1-5-10-20)21-11-8-17-15(12-21)14-6-2-3-7-16(14)19-17/h2-3,6-7,19H,1,4-5,8-13H2/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)=48.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -2.67936  SlogP: 1.38777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769564  Sterimol/B1: 2.36567  Sterimol/B2: 3.42444  Sterimol/B3: 4.07289
  Sterimol/B4: 6.83197  Sterimol/L: 17.0572 
 
 Surface and Volume Properties
  Accessible surface: 565.747  Positive charged surface: 424.676  Negative charged surface: 134.953  Volume: 308.75
  Hydrophobic surface: 487.633  Hydrophilic surface: 78.114
 
 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:


MMs01738432
IBS-ZINC00491143