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


ASINEX-ZINC03877334

 MMsINC code: MMs00291069
Type: Ionized
Formula: C14H23N4O4+
SMILES:   O1CC[NH+](CC1)CCCNC=C1C(=O)N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C14H22N4O4/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-4-3-5-18-6-8-22-9-7-18/h10,15H,3-9H2,1-2H3/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)=17.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.362 g/mol  logS: -0.73166  SlogP: -2.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252319  Sterimol/B1: 2.84879  Sterimol/B2: 3.21239  Sterimol/B3: 3.27226
  Sterimol/B4: 6.39579  Sterimol/L: 17.9316 
 
 Surface and Volume Properties
  Accessible surface: 574.169  Positive charged surface: 473.714  Negative charged surface: 100.455  Volume: 299
  Hydrophobic surface: 424.215  Hydrophilic surface: 149.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00291068
ASINEX-ZINC03877334