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


CHEMSTAR-ZINC00565347

 MMsINC code: MMs01075786
Type: Neutral
Formula: C17H19N3O3
SMILES:   OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1c(n[nH]c1C)C
InChI:   InChI=1/C17H19N3O3/c1-4-20-13-8-6-5-7-12(13)17(23,16(20)22)9-14(21)15-10(2)18-19-11(15)3/h5-8,23H,4,9H2,1-3H3,(H,18,19)/t17-/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)=75.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -2.77204  SlogP: 2.16514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116724  Sterimol/B1: 2.38187  Sterimol/B2: 3.00345  Sterimol/B3: 4.14971
  Sterimol/B4: 8.22929  Sterimol/L: 13.792 
 
 Surface and Volume Properties
  Accessible surface: 531.333  Positive charged surface: 322.191  Negative charged surface: 209.142  Volume: 299.25
  Hydrophobic surface: 379.565  Hydrophilic surface: 151.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.