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


CHEMBRIDGE-ZINC03275656

 MMsINC code: MMs00752939
Type: Ionized
Formula: C22H27N4O+
SMILES:   O1CC[NH+](CC1)Cc1nn(-c2ccc(cc2C)C)c(N)c1-c1ccccc1
InChI:   InChI=1/C22H26N4O/c1-16-8-9-20(17(2)14-16)26-22(23)21(18-6-4-3-5-7-18)19(24-26)15-25-10-12-27-13-11-25/h3-9,14H,10-13,15,23H2,1-2H3/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)=123.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.92316  SlogP: 2.41984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138186  Sterimol/B1: 3.48472  Sterimol/B2: 4.74202  Sterimol/B3: 5.18219
  Sterimol/B4: 5.84043  Sterimol/L: 16.1832 
 
 Surface and Volume Properties
  Accessible surface: 649.109  Positive charged surface: 466.101  Negative charged surface: 183.007  Volume: 379.125
  Hydrophobic surface: 575.545  Hydrophilic surface: 73.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00752938
CHEMBRIDGE-ZINC03275656