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


ASINEX-ZINC04984026

 MMsINC code: MMs00422034
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCN1CCCC1)c1ccccc1
InChI:   InChI=1/C20H24N4O2/c25-19(16-7-2-1-3-8-16)23-18(15-17-9-6-10-21-17)20(26)22-11-14-24-12-4-5-13-24/h1-3,6-10,15,21H,4-5,11-14H2,(H,22,26)(H,23,25)/b18-15-

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)=103.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.08926  SlogP: 1.9976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368952  Sterimol/B1: 2.53326  Sterimol/B2: 3.27921  Sterimol/B3: 3.62889
  Sterimol/B4: 9.49867  Sterimol/L: 18.7776 
 
 Surface and Volume Properties
  Accessible surface: 650.312  Positive charged surface: 412.14  Negative charged surface: 238.171  Volume: 351.25
  Hydrophobic surface: 554.006  Hydrophilic surface: 96.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00422035
ASINEX-ZINC04984026