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


IBS-ZINC04956616

 MMsINC code: MMs01909438
Type: Tautomer
Formula: C23H24N4O3
SMILES:   O(Cc1ccc(cc1)C)c1ccc(cc1)C(C1C(=NNC1=O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C23H24N4O3/c1-13-4-6-16(7-5-13)12-30-18-10-8-17(9-11-18)21(19-14(2)24-26-22(19)28)20-15(3)25-27-23(20)29/h4-11,19,21H,12H2,1-3H3,(H,26,28)(H2,25,27,29)/t19-,21-/m0/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)=121.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.6766  SlogP: 3.83134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656008  Sterimol/B1: 3.69904  Sterimol/B2: 4.78709  Sterimol/B3: 4.93354
  Sterimol/B4: 5.45316  Sterimol/L: 18.5311 
 
 Surface and Volume Properties
  Accessible surface: 672.893  Positive charged surface: 404.442  Negative charged surface: 268.451  Volume: 384.5
  Hydrophobic surface: 460.023  Hydrophilic surface: 212.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs01909436
IBS-ZINC04956616