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


CHEMDIV-ZINC02965273

 MMsINC code: MMs00899302
Type: Neutral
Formula: C17H21N3O3
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCCOC
InChI:   InChI=1/C17H21N3O3/c1-13-4-6-14(7-5-13)15-8-9-17(22)20(19-15)12-16(21)18-10-3-11-23-2/h4-9H,3,10-12H2,1-2H3,(H,18,21)

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)=87.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -3.60862  SlogP: 1.25022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339963  Sterimol/B1: 2.11985  Sterimol/B2: 2.84275  Sterimol/B3: 3.66618
  Sterimol/B4: 8.79114  Sterimol/L: 19.8513 
 
 Surface and Volume Properties
  Accessible surface: 618.306  Positive charged surface: 419.605  Negative charged surface: 198.701  Volume: 311
  Hydrophobic surface: 509.42  Hydrophilic surface: 108.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.