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


PUBCHEM-ZINC04566676

 MMsINC code: MMs03135339
Type: Neutral
Formula: C41H32N2O
SMILES:   O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC12c3c(C(c4c1cccc4)c1c2
cccc1)cccc3
InChI:   InChI=1/C41H32N2O/c44-39(43-41(29-16-4-1-5-17-29,30-18-6-2-7-19-30)31-20-8-3-9-21-31)42-28-40-35-25-13-10-22-32(35)38(33-23-11-14-26-36(33)40)34-24-12-15-27-37(34)40/h1-27,38H,28H2,(H2,42,43,44)/t38-,40+

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)=231.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.72 g/mol  logS: -10.4902  SlogP: 8.4308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24631  Sterimol/B1: 2.54599  Sterimol/B2: 5.69607  Sterimol/B3: 7.09323
  Sterimol/B4: 10.6342  Sterimol/L: 17.5873 
 
 Surface and Volume Properties
  Accessible surface: 862.171  Positive charged surface: 469.25  Negative charged surface: 392.921  Volume: 566
  Hydrophobic surface: 849.364  Hydrophilic surface: 12.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.