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


ASINEX-ZINC00847078

 MMsINC code: MMs00190705
Type: Tautomer
Formula: C19H21N3O4
SMILES:   O(C)c1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C19H21N3O4/c1-13(23)16-17(14-4-6-15(26-2)7-5-14)22(19(25)18(16)24)10-3-9-21-11-8-20-12-21/h4-8,11-12,17,23H,3,9-10H2,1-2H3/b16-13-/t17-/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)=76.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.64678  SlogP: 2.6283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158633  Sterimol/B1: 2.36517  Sterimol/B2: 4.17593  Sterimol/B3: 6.37217
  Sterimol/B4: 7.84956  Sterimol/L: 15.5849 
 
 Surface and Volume Properties
  Accessible surface: 612.954  Positive charged surface: 415.837  Negative charged surface: 197.117  Volume: 336.5
  Hydrophobic surface: 453.92  Hydrophilic surface: 159.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00190703
ASINEX-ZINC00847078