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


IFLAB-ZINC05257998

 MMsINC code: MMs02087095
Type: Neutral
Formula: C22H22N4O3
SMILES:   OC(=O)C(NCc1cccnc1)CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChI:   InChI=1/C22H22N4O3/c27-21(13-20(22(28)29)24-15-16-5-4-12-23-14-16)26-19-10-8-18(9-11-19)25-17-6-2-1-3-7-17/h1-12,14,20,24-25H,13,15H2,(H,26,27)(H,28,29)/t20-/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)=113.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.36175  SlogP: 3.6632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403977  Sterimol/B1: 2.57388  Sterimol/B2: 4.87025  Sterimol/B3: 6.16287
  Sterimol/B4: 6.39373  Sterimol/L: 18.9505 
 
 Surface and Volume Properties
  Accessible surface: 686.777  Positive charged surface: 444.648  Negative charged surface: 242.129  Volume: 374.75
  Hydrophobic surface: 525.776  Hydrophilic surface: 161.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.