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


CHEMDIV-ZINC06872299

 MMsINC code: MMs01050078
Type: Ionized
Formula: C18H24N3O4+
SMILES:   o1nc(cc1C(=O)NCCC[NH+]1CCOCC1)-c1cc(OC)ccc1
InChI:   InChI=1/C18H23N3O4/c1-23-15-5-2-4-14(12-15)16-13-17(25-20-16)18(22)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12-13H,3,6-11H2,1H3,(H,19,22)/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)=61.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -3.14259  SlogP: 0.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359073  Sterimol/B1: 2.2243  Sterimol/B2: 4.11902  Sterimol/B3: 5.02629
  Sterimol/B4: 5.18351  Sterimol/L: 21.642 
 
 Surface and Volume Properties
  Accessible surface: 651.334  Positive charged surface: 487.013  Negative charged surface: 164.321  Volume: 340.25
  Hydrophobic surface: 521.942  Hydrophilic surface: 129.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01050077
CHEMDIV-ZINC06872299