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


IBS-ZINC02135664

 MMsINC code: MMs01793852
Type: Neutral
Formula: C22H20N4O4
SMILES:   O(C)c1ccccc1N1C(=O)C(C2NCCc3c2[nH]c2c3cccc2)C(=O)NC1=O
InChI:   InChI=1/C22H20N4O4/c1-30-16-9-5-4-8-15(16)26-21(28)17(20(27)25-22(26)29)19-18-13(10-11-23-19)12-6-2-3-7-14(12)24-18/h2-9,17,19,23-24H,10-11H2,1H3,(H,25,27,29)/t17-,19+/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)=85.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -4.21405  SlogP: 2.35797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564337  Sterimol/B1: 2.27308  Sterimol/B2: 3.8757  Sterimol/B3: 3.93593
  Sterimol/B4: 7.22134  Sterimol/L: 18.0043 
 
 Surface and Volume Properties
  Accessible surface: 620.341  Positive charged surface: 401.676  Negative charged surface: 213.277  Volume: 365.875
  Hydrophobic surface: 485.357  Hydrophilic surface: 134.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs01793853
IBS-ZINC02135664