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


CHEMDIV-ZINC00426633

 MMsINC code: MMs00851717
Type: Neutral
Formula: C17H21N3O2
SMILES:   o1nc(c2CC(CCc12)C(C)(C)C)C(=O)Nc1cccnc1
InChI:   InChI=1/C17H21N3O2/c1-17(2,3)11-6-7-14-13(9-11)15(20-22-14)16(21)19-12-5-4-8-18-10-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,21)/t11-/m1/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)=108.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -4.04569  SlogP: 3.47284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533897  Sterimol/B1: 2.07845  Sterimol/B2: 3.15576  Sterimol/B3: 4.85635
  Sterimol/B4: 6.69206  Sterimol/L: 15.7812 
 
 Surface and Volume Properties
  Accessible surface: 534.289  Positive charged surface: 366.722  Negative charged surface: 167.568  Volume: 292.625
  Hydrophobic surface: 397.837  Hydrophilic surface: 136.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.