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


PUBCHEM-ZINC05501271

 MMsINC code: MMs03288749
Type: Neutral
Formula: C20H18N4O4
SMILES:   O(C(=O)c1ccccc1)C1CCn2c3c(nc12)C(=N)C(NC(=O)C)=C(C)C3=O
InChI:   InChI=1/C20H18N4O4/c1-10-15(22-11(2)25)14(21)16-17(18(10)26)24-9-8-13(19(24)23-16)28-20(27)12-6-4-3-5-7-12/h3-7,13,21H,8-9H2,1-2H3,(H,22,25)/b21-14+/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)=122.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -4.24868  SlogP: 2.52107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529627  Sterimol/B1: 3.32336  Sterimol/B2: 4.06181  Sterimol/B3: 4.58634
  Sterimol/B4: 6.80247  Sterimol/L: 17.7209 
 
 Surface and Volume Properties
  Accessible surface: 639.251  Positive charged surface: 378.835  Negative charged surface: 260.416  Volume: 343.375
  Hydrophobic surface: 471.375  Hydrophilic surface: 167.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.