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


ASINEX-ZINC04964419

 MMsINC code: MMs00413891
Type: Ionized
Formula: C20H19N4O4-
SMILES:   O(C)c1cc2nc(N3CCCN(CC3)C(=O)\C=C\C(=O)[O-])c(cc2cc1)C#N
InChI:   InChI=1/C20H20N4O4/c1-28-16-4-3-14-11-15(13-21)20(22-17(14)12-16)24-8-2-7-23(9-10-24)18(25)5-6-19(26)27/h3-6,11-12H,2,7-10H2,1H3,(H,26,27)/p-1/b6-5+

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)=70.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.396 g/mol  logS: -3.7927  SlogP: 0.459884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269214  Sterimol/B1: 3.15966  Sterimol/B2: 3.49742  Sterimol/B3: 3.88552
  Sterimol/B4: 9.20689  Sterimol/L: 17.2073 
 
 Surface and Volume Properties
  Accessible surface: 628.02  Positive charged surface: 390.333  Negative charged surface: 233.206  Volume: 353.75
  Hydrophobic surface: 390.301  Hydrophilic surface: 237.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs00413890
ASINEX-ZINC04964419