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


ASINEX-ZINC04132325

 MMsINC code: MMs00308465
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=[N+]([O-])c1c2c(nccc2)c(NCC(CN)(C)C)cc1
InChI:   InChI=1/C14H18N4O2/c1-14(2,8-15)9-17-11-5-6-12(18(19)20)10-4-3-7-16-13(10)11/h3-7,17H,8-9,15H2,1-2H3

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)=98.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.85678  SlogP: 2.5398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499625  Sterimol/B1: 2.36695  Sterimol/B2: 4.38181  Sterimol/B3: 4.88125
  Sterimol/B4: 5.62592  Sterimol/L: 14.9478 
 
 Surface and Volume Properties
  Accessible surface: 497.743  Positive charged surface: 310.757  Negative charged surface: 182.083  Volume: 263
  Hydrophobic surface: 320.307  Hydrophilic surface: 177.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00308466
ASINEX-ZINC04132325