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


COMGENEX-ZINC04527333

 MMsINC code: MMs01145356
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCCCCC)-c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-4-5-9-14-24-23(27)21-16-20(25-26(21)17-10-7-6-8-11-17)19-13-12-18(28-2)15-22(19)29-3/h6-8,10-13,15-16H,4-5,9,14H2,1-3H3,(H,24,27)

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)=97.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.8932  SlogP: 4.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189134  Sterimol/B1: 2.91794  Sterimol/B2: 2.94817  Sterimol/B3: 4.54271
  Sterimol/B4: 11.0129  Sterimol/L: 18.413 
 
 Surface and Volume Properties
  Accessible surface: 730.611  Positive charged surface: 520.77  Negative charged surface: 209.84  Volume: 395.125
  Hydrophobic surface: 643.796  Hydrophilic surface: 86.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.