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


IBS-ZINC02135685

 MMsINC code: MMs01793863
Type: Neutral
Formula: C22H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(CC)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-3-14(2)18(22(28)29)24-20(26)19(15-9-5-4-6-10-15)25-13-23-17-12-8-7-11-16(17)21(25)27/h4-14,18-19H,3H2,1-2H3,(H,24,26)(H,28,29)/t14-,18+,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)=96.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.16402  SlogP: 3.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169275  Sterimol/B1: 2.22983  Sterimol/B2: 3.03715  Sterimol/B3: 6.76263
  Sterimol/B4: 9.4217  Sterimol/L: 16.4821 
 
 Surface and Volume Properties
  Accessible surface: 645.15  Positive charged surface: 381.17  Negative charged surface: 263.98  Volume: 372.25
  Hydrophobic surface: 462.261  Hydrophilic surface: 182.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01793864
IBS-ZINC02135685