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


IBS-ZINC02129928

 MMsINC code: MMs01792488
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(C)c1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-32-20-13-11-19(12-14-20)25-26-22(21-9-5-6-10-23(21)29-26)17-24(30-25)27(31)28-16-15-18-7-3-2-4-8-18/h2-14,17,29H,15-16H2,1H3,(H,28,31)

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)=110.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.8373  SlogP: 5.36417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295607  Sterimol/B1: 2.54261  Sterimol/B2: 3.38792  Sterimol/B3: 3.91088
  Sterimol/B4: 13.3285  Sterimol/L: 19.6974 
 
 Surface and Volume Properties
  Accessible surface: 745.535  Positive charged surface: 439.35  Negative charged surface: 290.445  Volume: 411.875
  Hydrophobic surface: 665.617  Hydrophilic surface: 79.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.