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


MAYBRIDGE-ZINC04301015

 MMsINC code: MMs02164211
Type: Ionized
Formula: C18H22N3O3+
SMILES:   O1CC[NH+](CC1)Cc1cc(N=Nc2ccc(OC)cc2)ccc1O
InChI:   InChI=1/C18H21N3O3/c1-23-17-5-2-15(3-6-17)19-20-16-4-7-18(22)14(12-16)13-21-8-10-24-11-9-21/h2-7,12,22H,8-11,13H2,1H3/p+1/b20-19+

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)=74.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -3.10465  SlogP: 2.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439387  Sterimol/B1: 2.38859  Sterimol/B2: 3.60108  Sterimol/B3: 3.78636
  Sterimol/B4: 6.34898  Sterimol/L: 20.017 
 
 Surface and Volume Properties
  Accessible surface: 615.747  Positive charged surface: 456.552  Negative charged surface: 159.194  Volume: 324.625
  Hydrophobic surface: 544.482  Hydrophilic surface: 71.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02164210
MAYBRIDGE-ZINC04301015