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


COMGENEX-ZINC06712824

 MMsINC code: MMs01192108
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCc1cccnc1)CC(c1cc(ccc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H27N3O/c1-3-29-18-24(22-11-4-5-12-25(22)29)23(21-10-6-8-19(2)14-21)15-26(30)28-17-20-9-7-13-27-16-20/h4-14,16,18,23H,3,15,17H2,1-2H3,(H,28,30)/t23-/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)=81.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -4.61166  SlogP: 5.73582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185367  Sterimol/B1: 1.97532  Sterimol/B2: 2.71109  Sterimol/B3: 7.86
  Sterimol/B4: 10.9175  Sterimol/L: 17.4001 
 
 Surface and Volume Properties
  Accessible surface: 731.786  Positive charged surface: 486.685  Negative charged surface: 239.708  Volume: 412.5
  Hydrophobic surface: 652.876  Hydrophilic surface: 78.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.