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


CHEMBLOCK-ZINC04625754

 MMsINC code: MMs00565592
Type: Ionized
Formula: C22H29N4O2+
SMILES:   O(C)c1cccc(CNc2cc3nc(n(c3cc2)C)C[NH+]2CCCCC2)c1O
InChI:   InChI=1/C22H28N4O2/c1-25-19-10-9-17(23-14-16-7-6-8-20(28-2)22(16)27)13-18(19)24-21(25)15-26-11-4-3-5-12-26/h6-10,13,23,27H,3-5,11-12,14-15H2,1-2H3/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)=52.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -3.38441  SlogP: 3.3604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578656  Sterimol/B1: 2.15474  Sterimol/B2: 3.16445  Sterimol/B3: 5.06251
  Sterimol/B4: 9.43517  Sterimol/L: 19.0156 
 
 Surface and Volume Properties
  Accessible surface: 703.053  Positive charged surface: 554.371  Negative charged surface: 148.682  Volume: 388.875
  Hydrophobic surface: 619.444  Hydrophilic surface: 83.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00565591
CHEMBLOCK-ZINC04625754