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


NCID-ZINC06018058

 MMsINC code: MMs02517379
Type: Neutral
Formula: C40H40N2O5
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)CC1N(CCc2c1cc(O)c(OC)c2)C(=O
)NCCc1ccccc1
InChI:   InChI=1/C40H40N2O5/c1-45-38-25-33-20-22-42(40(44)41-21-19-29-11-5-2-6-12-29)35(34(33)26-36(38)43)23-32-17-18-37(46-27-30-13-7-3-8-14-30)39(24-32)47-28-31-15-9-4-10-16-31/h2-18,24-26,35,43H,19-23,27-28H2,1H3,(H,41,44)/t35-/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)=159.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 628.769 g/mol  logS: -8.43384  SlogP: 8.28121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229789  Sterimol/B1: 5.35427  Sterimol/B2: 5.86792  Sterimol/B3: 7.54755
  Sterimol/B4: 7.89955  Sterimol/L: 22.295 
 
 Surface and Volume Properties
  Accessible surface: 965.389  Positive charged surface: 599.42  Negative charged surface: 365.969  Volume: 625.875
  Hydrophobic surface: 862.258  Hydrophilic surface: 103.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.