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


COMGENEX-ZINC04406640

MMsINC code: MMs01136530

Type: Neutral
Formula: C21H27N5O2
SMILES:   O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1c(cccc1C)C)C
InChI:   InChI=1/C21H27N5O2/c1-14-5-4-6-15(2)19(14)24-21(27)26-8-7-18-17(13-26)20(23-16(3)22-18)25-9-11-28-12-10-25/h4-6H,7-13H2,1-3H3,(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)=119.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.17313  SlogP: 3.09503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131161  Sterimol/B1: 2.50099  Sterimol/B2: 4.7816  Sterimol/B3: 5.98479
  Sterimol/B4: 6.62996  Sterimol/L: 15.8856 
 
 Surface and Volume Properties
  Accessible surface: 652.026  Positive charged surface: 484.079  Negative charged surface: 167.947  Volume: 374.5
  Hydrophobic surface: 583.28  Hydrophilic surface: 68.746
 
 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.