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


CHEMDIV-ZINC03044780

 MMsINC code: MMs00907385
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(NCCN(CC)CC)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C21H24N4O/c1-3-25(4-2)13-12-23-21(26)18-14-20(16-8-7-11-22-15-16)24-19-10-6-5-9-17(18)19/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,26)

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)=98.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -3.8089  SlogP: 3.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467253  Sterimol/B1: 2.48628  Sterimol/B2: 5.26274  Sterimol/B3: 5.99683
  Sterimol/B4: 8.027  Sterimol/L: 16.4993 
 
 Surface and Volume Properties
  Accessible surface: 646.555  Positive charged surface: 439.757  Negative charged surface: 196.039  Volume: 355.625
  Hydrophobic surface: 531.765  Hydrophilic surface: 114.79
 
 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


MMs00907386
CHEMDIV-ZINC03044780