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


ASINEX-ZINC04551698

 MMsINC code: MMs00351597
Type: Tautomer
Formula: C23H23N3O5
SMILES:   O(C)c1cc(OC)ccc1NC(=O)\C=C(\NNC(=O)c1cc2c(cc1O)cccc2)/C
InChI:   InChI=1/C23H23N3O5/c1-14(10-22(28)24-19-9-8-17(30-2)13-21(19)31-3)25-26-23(29)18-11-15-6-4-5-7-16(15)12-20(18)27/h4-13,25,27H,1-3H3,(H,24,28)(H,26,29)/b14-10+

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)=162.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.42015  SlogP: 3.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250179  Sterimol/B1: 2.32746  Sterimol/B2: 2.92445  Sterimol/B3: 4.48549
  Sterimol/B4: 9.99645  Sterimol/L: 20.7068 
 
 Surface and Volume Properties
  Accessible surface: 723.236  Positive charged surface: 467.429  Negative charged surface: 244.736  Volume: 393.5
  Hydrophobic surface: 579.448  Hydrophilic surface: 143.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs00351596
ASINEX-ZINC04551698