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


IBS-ZINC05205677

 MMsINC code: MMs01929721
Type: Ionized
Formula: C22H27N4O2+
SMILES:   O(C)c1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCCC1
InChI:   InChI=1/C22H26N4O2/c1-25-19-10-9-16(23-22(27)17-7-3-4-8-20(17)28-2)15-18(19)24-21(25)11-14-26-12-5-6-13-26/h3-4,7-10,15H,5-6,11-14H2,1-2H3,(H,23,27)/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)=73.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.01169  SlogP: 2.41457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333313  Sterimol/B1: 2.24508  Sterimol/B2: 2.90625  Sterimol/B3: 4.26506
  Sterimol/B4: 8.43458  Sterimol/L: 20.0609 
 
 Surface and Volume Properties
  Accessible surface: 697.569  Positive charged surface: 521.653  Negative charged surface: 175.916  Volume: 384
  Hydrophobic surface: 614.525  Hydrophilic surface: 83.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01929720
IBS-ZINC05205677