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


ASINEX-ZINC05017378

 MMsINC code: MMs00436530
Type: Neutral
Formula: C18H27N5O
SMILES:   OCCN1CCN(CC1)c1nc(N(CC)CC)c2c(n1)cccc2
InChI:   InChI=1/C18H27N5O/c1-3-22(4-2)17-15-7-5-6-8-16(15)19-18(20-17)23-11-9-21(10-12-23)13-14-24/h5-8,24H,3-4,9-14H2,1-2H3

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)=143.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -3.40085  SlogP: 1.5903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931789  Sterimol/B1: 2.16879  Sterimol/B2: 2.40758  Sterimol/B3: 5.97404
  Sterimol/B4: 9.17337  Sterimol/L: 15.9344 
 
 Surface and Volume Properties
  Accessible surface: 603.266  Positive charged surface: 474.112  Negative charged surface: 127.294  Volume: 336
  Hydrophobic surface: 470.727  Hydrophilic surface: 132.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00436531
ASINEX-ZINC05017378