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


PUBCHEM-ZINC03627818

 MMsINC code: MMs03026415
Type: Ionized
Formula: C17H22N3O3+
SMILES:   O1CC[NH+](CC1)CCN1N=C(C=C(C)C1=O)c1ccccc1O
InChI:   InChI=1/C17H21N3O3/c1-13-12-15(14-4-2-3-5-16(14)21)18-20(17(13)22)7-6-19-8-10-23-11-9-19/h2-5,12,21H,6-11H2,1H3/p+1

Download   format file 
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)=91.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -2.4377  SlogP: -0.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487505  Sterimol/B1: 2.11076  Sterimol/B2: 2.85533  Sterimol/B3: 3.76083
  Sterimol/B4: 9.53036  Sterimol/L: 16.4848 
 
 Surface and Volume Properties
  Accessible surface: 566.527  Positive charged surface: 400.037  Negative charged surface: 166.491  Volume: 309.875
  Hydrophobic surface: 467.183  Hydrophilic surface: 99.344
 
 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:


MMs03026414
PUBCHEM-ZINC03627818