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


CHEMBLOCK-ZINC00052507

 MMsINC code: MMs00489790
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1)CC
InChI:   InChI=1/C19H18N2O3/c1-2-24-19(23)17-15(13-9-5-3-6-10-13)16(20-21-17)18(22)14-11-7-4-8-12-14/h3-12,15,17,21H,2H2,1H3/t15-,17+/m0/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)=129.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.40135  SlogP: 2.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921699  Sterimol/B1: 3.89464  Sterimol/B2: 3.96873  Sterimol/B3: 4.13291
  Sterimol/B4: 5.80296  Sterimol/L: 16.3245 
 
 Surface and Volume Properties
  Accessible surface: 557.955  Positive charged surface: 349.071  Negative charged surface: 208.884  Volume: 309.875
  Hydrophobic surface: 438.493  Hydrophilic surface: 119.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.