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


IBS-ZINC02138493

 MMsINC code: MMs01794343
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C21H21N3O4/c1-13(2)18(24-12-22-16-11-7-6-10-15(16)20(24)26)19(25)23-17(21(27)28)14-8-4-3-5-9-14/h3-13,17-18H,1-2H3,(H,23,25)(H,27,28)/t17-,18-/m0/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)=86.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.6488  SlogP: 2.8644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132083  Sterimol/B1: 2.6299  Sterimol/B2: 3.26893  Sterimol/B3: 5.57258
  Sterimol/B4: 7.89815  Sterimol/L: 17.2018 
 
 Surface and Volume Properties
  Accessible surface: 622.893  Positive charged surface: 353.844  Negative charged surface: 269.049  Volume: 354.5
  Hydrophobic surface: 442.459  Hydrophilic surface: 180.434
 
 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


MMs01794344
IBS-ZINC02138493