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


PUBCHEM-ZINC06625584

 MMsINC code: MMs03827810
Type: Neutral
Formula: C21H29N7O
SMILES:   Oc1cc(ccc1)\C=N\N(C)c1nc(nc(n1)N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C21H29N7O/c1-26(22-16-17-9-8-10-18(29)15-17)19-23-20(27-11-4-2-5-12-27)25-21(24-19)28-13-6-3-7-14-28/h8-10,15-16,29H,2-7,11-14H2,1H3/b22-16+

Download   format file 
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)=83.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -4.9542  SlogP: 3.0281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337828  Sterimol/B1: 2.15238  Sterimol/B2: 2.94377  Sterimol/B3: 3.55255
  Sterimol/B4: 10.9746  Sterimol/L: 18.3662 
 
 Surface and Volume Properties
  Accessible surface: 703.375  Positive charged surface: 550.276  Negative charged surface: 153.098  Volume: 391.125
  Hydrophobic surface: 576.381  Hydrophilic surface: 126.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.