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


CHEMBLOCK-ZINC04344182

 MMsINC code: MMs00548497
Type: Ionized
Formula: C13H19N4O2+
SMILES:   O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCC=C
InChI:   InChI=1/C13H18N4O2/c1-2-5-15-12-10-11(3-4-13(12)17(18)19)16-8-6-14-7-9-16/h2-4,10,14-15H,1,5-9H2/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)=100.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -2.2866  SlogP: 0.5761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637953  Sterimol/B1: 2.097  Sterimol/B2: 2.71098  Sterimol/B3: 4.2414
  Sterimol/B4: 8.49948  Sterimol/L: 13.9378 
 
 Surface and Volume Properties
  Accessible surface: 508.312  Positive charged surface: 350.613  Negative charged surface: 157.7  Volume: 259.625
  Hydrophobic surface: 308.763  Hydrophilic surface: 199.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00548496
CHEMBLOCK-ZINC04344182