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


ENAMINE-ZINC00055879

 MMsINC code: MMs01222648
Type: Neutral
Formula: C19H20N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C19H20N4O2/c1-12-15(13(2)22-21-12)8-10-19(25)23-20-11-17-16-6-4-3-5-14(16)7-9-18(17)24/h3-7,9,11,24H,8,10H2,1-2H3,(H,21,22)(H,23,25)/b20-11+

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)=97.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.06029  SlogP: 2.96821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648202  Sterimol/B1: 2.12885  Sterimol/B2: 4.96024  Sterimol/B3: 5.03915
  Sterimol/B4: 7.20425  Sterimol/L: 18.5275 
 
 Surface and Volume Properties
  Accessible surface: 614.163  Positive charged surface: 380.371  Negative charged surface: 222.976  Volume: 326.5
  Hydrophobic surface: 439.638  Hydrophilic surface: 174.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01222649
ENAMINE-ZINC00055879