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


IBS-ZINC02284360

 MMsINC code: MMs01823545
Type: Neutral
Formula: C21H27N5O4
SMILES:   O1CCN(CC1)CCCn1c2nc3c(nc2c(C(OCCOC)=O)c1N)cccc3
InChI:   InChI=1/C21H27N5O4/c1-28-13-14-30-21(27)17-18-20(24-16-6-3-2-5-15(16)23-18)26(19(17)22)8-4-7-25-9-11-29-12-10-25/h2-3,5-6H,4,7-14,22H2,1H3

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)=121.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -3.49406  SlogP: 1.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146512  Sterimol/B1: 2.1509  Sterimol/B2: 2.32121  Sterimol/B3: 6.98174
  Sterimol/B4: 11.6559  Sterimol/L: 17.0249 
 
 Surface and Volume Properties
  Accessible surface: 734.143  Positive charged surface: 566.651  Negative charged surface: 167.492  Volume: 394.125
  Hydrophobic surface: 593.888  Hydrophilic surface: 140.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01823546
IBS-ZINC02284360