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


COMGENEX-ZINC06707700

 MMsINC code: MMs01189687
Type: Neutral
Formula: C19H22N2O3
SMILES:   O1C(CCC1=O)C(=O)N(CC1C2CC(C1)C=C2)Cc1cccnc1
InChI:   InChI=1/C19H22N2O3/c22-18-6-5-17(24-18)19(23)21(11-14-2-1-7-20-10-14)12-16-9-13-3-4-15(16)8-13/h1-4,7,10,13,15-17H,5-6,8-9,11-12H2/t13-,15+,16-,17+/m1/s1

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)=107.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.23081  SlogP: 2.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121219  Sterimol/B1: 3.13324  Sterimol/B2: 3.62111  Sterimol/B3: 3.81128
  Sterimol/B4: 8.5649  Sterimol/L: 13.932 
 
 Surface and Volume Properties
  Accessible surface: 550.356  Positive charged surface: 368.561  Negative charged surface: 181.795  Volume: 318.625
  Hydrophobic surface: 407.562  Hydrophilic surface: 142.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.