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


ASINEX-ZINC00906300

 MMsINC code: MMs00215119
Type: Tautomer
Formula: C21H18ClN3O4
SMILES:   Clc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(/O)\c1occc1
InChI:   InChI=1/C21H18ClN3O4/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,18,26H,2,9-10H2/b19-17-/t18-/m1/s1

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)=60.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.845 g/mol  logS: -4.8428  SlogP: 4.0034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.23522  Sterimol/B1: 2.49514  Sterimol/B2: 2.79443  Sterimol/B3: 7.57395
  Sterimol/B4: 8.12429  Sterimol/L: 15.2788 
 
 Surface and Volume Properties
  Accessible surface: 638.172  Positive charged surface: 360.666  Negative charged surface: 277.507  Volume: 367.875
  Hydrophobic surface: 487.09  Hydrophilic surface: 151.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00215116
ASINEX-ZINC00906300