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


ENAMINE-ZINC06646710

 MMsINC code: MMs01689262
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1nc(nc1CN1C(=O)C2(NC1=O)CCCc1c2cccc1)-c1ccccc1
InChI:   InChI=1/C21H18N4O3/c26-19-21(12-6-10-14-7-4-5-11-16(14)21)23-20(27)25(19)13-17-22-18(24-28-17)15-8-2-1-3-9-15/h1-5,7-9,11H,6,10,12-13H2,(H,23,27)/t21-/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)=67.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -6.27  SlogP: 3.59807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628392  Sterimol/B1: 3.49974  Sterimol/B2: 4.20291  Sterimol/B3: 4.37823
  Sterimol/B4: 5.39292  Sterimol/L: 18.6827 
 
 Surface and Volume Properties
  Accessible surface: 615.859  Positive charged surface: 343.945  Negative charged surface: 271.914  Volume: 339.75
  Hydrophobic surface: 483.78  Hydrophilic surface: 132.079
 
 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.