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


ASINEX-ZINC00939958

 MMsINC code: MMs00226360
Type: Neutral
Formula: C20H18N4O4
SMILES:   O(C)c1ccc(OC)cc1N1CC(=O)C(C=2NC(=O)c3c(N=2)cccc3)=C1N
InChI:   InChI=1/C20H18N4O4/c1-27-11-7-8-16(28-2)14(9-11)24-10-15(25)17(18(24)21)19-22-13-6-4-3-5-12(13)20(26)23-19/h3-9H,10,21H2,1-2H3,(H,22,23,26)

Download   format file 
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)=97.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -4.82243  SlogP: 1.7368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118957  Sterimol/B1: 2.32159  Sterimol/B2: 2.56068  Sterimol/B3: 6.5819
  Sterimol/B4: 7.11027  Sterimol/L: 17.674 
 
 Surface and Volume Properties
  Accessible surface: 622.797  Positive charged surface: 430.723  Negative charged surface: 192.074  Volume: 343.125
  Hydrophobic surface: 454.116  Hydrophilic surface: 168.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.