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


CHEMDIV-ZINC02910345

 MMsINC code: MMs00889324
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(CCCC)c1ccc(cc1)C(=O)Nc1nc2c(n1C)cccc2
InChI:   InChI=1/C19H21N3O2/c1-3-4-13-24-15-11-9-14(10-12-15)18(23)21-19-20-16-7-5-6-8-17(16)22(19)2/h5-12H,3-4,13H2,1-2H3,(H,20,21,23)

Download   format file 
Drug Similarity  |  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)=66.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -5.3649  SlogP: 4.3637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589765  Sterimol/B1: 2.37849  Sterimol/B2: 2.50159  Sterimol/B3: 3.67792
  Sterimol/B4: 5.80087  Sterimol/L: 20.9556 
 
 Surface and Volume Properties
  Accessible surface: 620.128  Positive charged surface: 408.219  Negative charged surface: 211.908  Volume: 324.375
  Hydrophobic surface: 523.827  Hydrophilic surface: 96.301
 
 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.