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


COMGENEX-ZINC06834045

 MMsINC code: MMs01213255
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1C(CN(CC1C)C(=O)CC(c1cccc(OC)c1OC)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C25H30N2O4/c1-16-14-27(15-17(2)31-16)24(28)12-20(19-9-7-11-23(29-3)25(19)30-4)21-13-26-22-10-6-5-8-18(21)22/h5-11,13,16-17,20,26H,12,14-15H2,1-4H3/t16-,17+,20-/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)=140.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.34743  SlogP: 4.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148777  Sterimol/B1: 2.63634  Sterimol/B2: 5.8469  Sterimol/B3: 5.9775
  Sterimol/B4: 6.93284  Sterimol/L: 15.8834 
 
 Surface and Volume Properties
  Accessible surface: 703.506  Positive charged surface: 511.543  Negative charged surface: 189.799  Volume: 417
  Hydrophobic surface: 585.452  Hydrophilic surface: 118.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.