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


ENAMINE-ZINC05267029

 MMsINC code: MMs01605658
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(CC(=O)Nc1cc2[nH]ncc2cc1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C19H21N3O2/c1-12(2)17-7-6-16(8-13(17)3)24-11-19(23)21-15-5-4-14-10-20-22-18(14)9-15/h4-10,12H,11H2,1-3H3,(H,20,22)(H,21,23)

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)=107.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -5.69269  SlogP: 4.01222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241641  Sterimol/B1: 2.15879  Sterimol/B2: 3.05542  Sterimol/B3: 4.16792
  Sterimol/B4: 6.65357  Sterimol/L: 19.4849 
 
 Surface and Volume Properties
  Accessible surface: 605.891  Positive charged surface: 391.651  Negative charged surface: 209.078  Volume: 319.75
  Hydrophobic surface: 450.353  Hydrophilic surface: 155.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.