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


CHEMDIV-ZINC06780684

 MMsINC code: MMs01021339
Type: Ionized
Formula: C22H29N6O2+
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCC[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C22H28N6O2/c1-17-5-3-6-19(18(17)2)26-13-11-25(12-14-26)10-8-23-21(29)15-28-22(30)20-7-4-9-27(20)16-24-28/h3-7,9,16H,8,10-15H2,1-2H3,(H,23,29)/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)=116.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -3.10534  SlogP: -0.12656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514162  Sterimol/B1: 2.4414  Sterimol/B2: 4.8882  Sterimol/B3: 5.12765
  Sterimol/B4: 5.13867  Sterimol/L: 21.2762 
 
 Surface and Volume Properties
  Accessible surface: 694.89  Positive charged surface: 495.112  Negative charged surface: 199.778  Volume: 407.125
  Hydrophobic surface: 544.542  Hydrophilic surface: 150.348
 
 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:


MMs01021338
CHEMDIV-ZINC06780684