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


COMGENEX-ZINC04752396

 MMsINC code: MMs01157162
Type: Neutral
Formula: C27H36N2O2
SMILES:   O(CC(O)CN(Cc1ccccc1)Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C27H36N2O2/c1-27(2,3)24-14-12-23(13-15-24)18-29-16-8-11-25(29)19-28(20-26(30)21-31-4)17-22-9-6-5-7-10-22/h5-16,26,30H,17-21H2,1-4H3/t26-/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)=148.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -5.24196  SlogP: 5.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10046  Sterimol/B1: 3.21344  Sterimol/B2: 4.38919  Sterimol/B3: 6.93187
  Sterimol/B4: 7.09529  Sterimol/L: 18.9921 
 
 Surface and Volume Properties
  Accessible surface: 744.597  Positive charged surface: 513.908  Negative charged surface: 230.689  Volume: 450.625
  Hydrophobic surface: 648.522  Hydrophilic surface: 96.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01157163
COMGENEX-ZINC04752396