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


COMGENEX-ZINC06687469

 MMsINC code: MMs01181806
Type: Neutral
Formula: C25H27NO3
SMILES:   o1c2c(cc1CN(C(=O)c1cc3CCOc3cc1)CC1CCCCC1)cccc2
InChI:   InChI=1/C25H27NO3/c27-25(21-10-11-23-20(14-21)12-13-28-23)26(16-18-6-2-1-3-7-18)17-22-15-19-8-4-5-9-24(19)29-22/h4-5,8-11,14-15,18H,1-3,6-7,12-13,16-17H2

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)=135.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -7.19979  SlogP: 5.85677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563686  Sterimol/B1: 2.31472  Sterimol/B2: 3.24364  Sterimol/B3: 3.70874
  Sterimol/B4: 11.8919  Sterimol/L: 17.1513 
 
 Surface and Volume Properties
  Accessible surface: 666.75  Positive charged surface: 447.528  Negative charged surface: 214.256  Volume: 389
  Hydrophobic surface: 615.374  Hydrophilic surface: 51.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.