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


ENAMINE-ZINC06540934

 MMsINC code: MMs01669156
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)NC(C)c1ccc(-n2ncnc2)cc1
InChI:   InChI=1/C18H18N4O2/c1-13(21-18(23)15-4-3-5-17(10-15)24-2)14-6-8-16(9-7-14)22-12-19-11-20-22/h3-13H,1-2H3,(H,21,23)/t13-/m1/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)=83.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.99287  SlogP: 2.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402852  Sterimol/B1: 2.19434  Sterimol/B2: 2.37022  Sterimol/B3: 4.4695
  Sterimol/B4: 7.09883  Sterimol/L: 19.8618 
 
 Surface and Volume Properties
  Accessible surface: 588.975  Positive charged surface: 375.348  Negative charged surface: 213.627  Volume: 312.125
  Hydrophobic surface: 451.07  Hydrophilic surface: 137.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.