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


NCID-ZINC05596720

 MMsINC code: MMs02478666
Type: Neutral
Formula: C21H27N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCN3CCN(CC3)c3ccccc3)c2nc1
InChI:   InChI=1/C21H27N7O4/c29-10-15-17(30)18(31)21(32-15)28-13-24-16-19(22-11-23-20(16)28)25-12-26-6-8-27(9-7-26)14-4-2-1-3-5-14/h1-5,11,13,15,17-18,21,29-31H,6-10,12H2,(H,22,23,25)/t15-,17+,18+,21+/m0/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)=200.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.492 g/mol  logS: -2.51224  SlogP: -0.2751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056534  Sterimol/B1: 2.89199  Sterimol/B2: 3.86644  Sterimol/B3: 6.17403
  Sterimol/B4: 6.6187  Sterimol/L: 20.8385 
 
 Surface and Volume Properties
  Accessible surface: 721.257  Positive charged surface: 547.985  Negative charged surface: 173.273  Volume: 400
  Hydrophobic surface: 465.245  Hydrophilic surface: 256.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02478667
NCID-ZINC05596720