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


PUBCHEM-ZINC05774100

 MMsINC code: MMs03382364
Type: Neutral
Formula: C24H21N3O3
SMILES:   OC(=O)C(NC(=O)N(c1ccccc1)c1ccccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O3/c28-23(29)22(15-17-16-25-21-14-8-7-13-20(17)21)26-24(30)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,22,25H,15H2,(H,26,30)(H,28,29)/t22-/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)=127.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.26117  SlogP: 4.71147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315819  Sterimol/B1: 2.83866  Sterimol/B2: 5.79812  Sterimol/B3: 6.27175
  Sterimol/B4: 7.06149  Sterimol/L: 13.964 
 
 Surface and Volume Properties
  Accessible surface: 611.294  Positive charged surface: 354.221  Negative charged surface: 254.091  Volume: 380.75
  Hydrophobic surface: 468.058  Hydrophilic surface: 143.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03382365
PUBCHEM-ZINC05774100