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


CHEMDIV-ZINC06772277

 MMsINC code: MMs01019885
Type: Neutral
Formula: C18H17N3O2
SMILES:   O(C)c1ccc(NC(=O)c2n(nc(c2)C)-c2ccccc2)cc1
InChI:   InChI=1/C18H17N3O2/c1-13-12-17(21(20-13)15-6-4-3-5-7-15)18(22)19-14-8-10-16(23-2)11-9-14/h3-12H,1-2H3,(H,19,22)

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)=94.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.02547  SlogP: 3.44162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423678  Sterimol/B1: 2.32441  Sterimol/B2: 3.15203  Sterimol/B3: 3.52187
  Sterimol/B4: 9.88211  Sterimol/L: 15.9901 
 
 Surface and Volume Properties
  Accessible surface: 576.003  Positive charged surface: 357.244  Negative charged surface: 218.759  Volume: 299.875
  Hydrophobic surface: 521.408  Hydrophilic surface: 54.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.