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


CHEMDIV-ZINC02181987

 MMsINC code: MMs00871292
Type: Neutral
Formula: C18H25N5O3
SMILES:   O(CCOC(=O)c1ccccc1)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C18H25N5O3/c1-12(2)19-16-21-17(20-13(3)4)23-18(22-16)26-11-10-25-15(24)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H2,19,20,21,22,23)

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)=-23.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -5.38363  SlogP: 2.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097486  Sterimol/B1: 2.7206  Sterimol/B2: 3.0286  Sterimol/B3: 5.78651
  Sterimol/B4: 11.0296  Sterimol/L: 16.8487 
 
 Surface and Volume Properties
  Accessible surface: 691.316  Positive charged surface: 477.942  Negative charged surface: 213.374  Volume: 354.625
  Hydrophobic surface: 476.701  Hydrophilic surface: 214.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.