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


ASINEX-ZINC01908388

 MMsINC code: MMs00259816
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C24H28N2O3/c1-5-29-23(28)21(14-17-15-25-20-9-7-6-8-19(17)20)26-22(27)16-10-12-18(13-11-16)24(2,3)4/h6-13,15,21,25H,5,14H2,1-4H3,(H,26,27)/t21-/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)=100.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.40524  SlogP: 4.36957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081758  Sterimol/B1: 2.43936  Sterimol/B2: 3.41677  Sterimol/B3: 4.26484
  Sterimol/B4: 10.3892  Sterimol/L: 17.157 
 
 Surface and Volume Properties
  Accessible surface: 685.417  Positive charged surface: 432.404  Negative charged surface: 250.403  Volume: 397.5
  Hydrophobic surface: 507.793  Hydrophilic surface: 177.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.