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


OTAVA-ZINC01785782

 MMsINC code: MMs02563259
Type: Neutral
Formula: C28H24ClN3O5
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)Nc2cc(ccc2)C(OCCC)=O)C(=O)N(Cc2ccccc2
)C1=O
InChI:   InChI=1/C28H24ClN3O5/c1-2-14-37-28(36)20-11-7-13-22(16-20)31-25(33)19-10-6-12-21(15-19)30-24-23(29)26(34)32(27(24)35)17-18-8-4-3-5-9-18/h3-13,15-16,30H,2,14,17H2,1H3,(H,31,33)

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)=118.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.969 g/mol  logS: -7.83487  SlogP: 5.3123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530094  Sterimol/B1: 2.16705  Sterimol/B2: 4.48653  Sterimol/B3: 4.87671
  Sterimol/B4: 12.3612  Sterimol/L: 18.0122 
 
 Surface and Volume Properties
  Accessible surface: 837.37  Positive charged surface: 461.579  Negative charged surface: 375.791  Volume: 473.875
  Hydrophobic surface: 666.338  Hydrophilic surface: 171.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.