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


ANALYTICONDISCOVERY-ZINC04270560

 MMsINC code: MMs00034954
Type: Neutral
Formula: C21H25N5O5
SMILES:   O1C2C(OCC2n2nnnc2-c2cc3OCOc3cc2)C(NC(=O)C2CCCCC2)C1
InChI:   InChI=1/C21H25N5O5/c27-21(12-4-2-1-3-5-12)22-14-9-28-19-15(10-29-18(14)19)26-20(23-24-25-26)13-6-7-16-17(8-13)31-11-30-16/h6-8,12,14-15,18-19H,1-5,9-11H2,(H,22,27)/t14-,15-,18+,19+/m0/s1

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)=103.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.461 g/mol  logS: -4.48028  SlogP: 1.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532702  Sterimol/B1: 3.40343  Sterimol/B2: 3.82447  Sterimol/B3: 4.81045
  Sterimol/B4: 5.81973  Sterimol/L: 21.2892 
 
 Surface and Volume Properties
  Accessible surface: 677.324  Positive charged surface: 457.153  Negative charged surface: 186.633  Volume: 383
  Hydrophobic surface: 525.155  Hydrophilic surface: 152.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.