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


IBS-ZINC04312189

 MMsINC code: MMs01884231
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-16-13-19(31-2)10-11-20(16)23(28)21-22(18-8-4-3-5-9-18)27(25(30)24(21)29)15-17-7-6-12-26-14-17/h3-14,21-22H,15H2,1-2H3/t21-,22-/m1/s1

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)=135.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.795  SlogP: 3.91222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189047  Sterimol/B1: 2.3957  Sterimol/B2: 4.14258  Sterimol/B3: 6.36297
  Sterimol/B4: 6.63016  Sterimol/L: 16.4429 
 
 Surface and Volume Properties
  Accessible surface: 600.323  Positive charged surface: 413.461  Negative charged surface: 186.862  Volume: 389
  Hydrophobic surface: 481.935  Hydrophilic surface: 118.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01884228
IBS-ZINC04312189