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


CHEMDIV-ZINC06797917

 MMsINC code: MMs01026419
Type: Neutral
Formula: C23H26N2O5
SMILES:   O1c2c(N(CC1C)C(=O)CCC(=O)Nc1cc(ccc1)C(OCC)=O)cc(cc2)C
InChI:   InChI=1/C23H26N2O5/c1-4-29-23(28)17-6-5-7-18(13-17)24-21(26)10-11-22(27)25-14-16(3)30-20-9-8-15(2)12-19(20)25/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,24,26)/t16-/m1/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)=108.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -4.95054  SlogP: 3.70452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014481  Sterimol/B1: 2.78448  Sterimol/B2: 3.5304  Sterimol/B3: 4.41128
  Sterimol/B4: 7.75642  Sterimol/L: 21.3078 
 
 Surface and Volume Properties
  Accessible surface: 738.997  Positive charged surface: 494.892  Negative charged surface: 244.104  Volume: 397.125
  Hydrophobic surface: 578.78  Hydrophilic surface: 160.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.