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


ENAMINE-ZINC05264067

 MMsINC code: MMs01605031
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(C)c1cc(N2CCN(CC2)C(=O)CC2=NNC(=O)c3c2cccc3)ccc1
InChI:   InChI=1/C21H22N4O3/c1-28-16-6-4-5-15(13-16)24-9-11-25(12-10-24)20(26)14-19-17-7-2-3-8-18(17)21(27)23-22-19/h2-8,13H,9-12,14H2,1H3,(H,23,27)

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)=185.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.06092  SlogP: 1.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340596  Sterimol/B1: 3.04533  Sterimol/B2: 3.14656  Sterimol/B3: 4.23343
  Sterimol/B4: 6.79441  Sterimol/L: 19.4485 
 
 Surface and Volume Properties
  Accessible surface: 641.098  Positive charged surface: 442.444  Negative charged surface: 198.654  Volume: 356.5
  Hydrophobic surface: 494.564  Hydrophilic surface: 146.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.