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


ASINEX-ZINC04902760

 MMsINC code: MMs00399575
Type: Neutral
Formula: C14H20N4O
SMILES:   O=C(NCCN(C)C)c1cc2nc(n(c2cc1)C)C
InChI:   InChI=1/C14H20N4O/c1-10-16-12-9-11(5-6-13(12)18(10)4)14(19)15-7-8-17(2)3/h5-6,9H,7-8H2,1-4H3,(H,15,19)

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)=47.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.341 g/mol  logS: -1.7349  SlogP: 1.53232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181684  Sterimol/B1: 2.83564  Sterimol/B2: 3.03109  Sterimol/B3: 3.26365
  Sterimol/B4: 5.07894  Sterimol/L: 17.6151 
 
 Surface and Volume Properties
  Accessible surface: 532.096  Positive charged surface: 403.419  Negative charged surface: 128.677  Volume: 267.125
  Hydrophobic surface: 459.838  Hydrophilic surface: 72.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00399576
ASINEX-ZINC04902760