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


CHEMDIV-ZINC06724449

 MMsINC code: MMs01001881
Type: Ionized
Formula: C19H26N3O3+
SMILES:   O1Cc2c(onc2C(=O)N(CCC[NH+](CC)CC)C)-c2c1cccc2
InChI:   InChI=1/C19H25N3O3/c1-4-22(5-2)12-8-11-21(3)19(23)17-15-13-24-16-10-7-6-9-14(16)18(15)25-20-17/h6-7,9-10H,4-5,8,11-13H2,1-3H3/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)=62.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.52194  SlogP: 1.8872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313933  Sterimol/B1: 2.39505  Sterimol/B2: 2.51283  Sterimol/B3: 4.31108
  Sterimol/B4: 8.06919  Sterimol/L: 19.528 
 
 Surface and Volume Properties
  Accessible surface: 639.359  Positive charged surface: 463.326  Negative charged surface: 176.033  Volume: 350.25
  Hydrophobic surface: 517.709  Hydrophilic surface: 121.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01001880
CHEMDIV-ZINC06724449