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


PUBCHEM-ZINC02848429

 MMsINC code: MMs02937123
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cc(cc(c2)C)C)C(N1)=C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H20N4O4/c1-11-7-12(2)9-15(8-11)22-19(25)17-13(3)21-20(26)23-18(17)14-5-4-6-16(10-14)24(27)28/h4-10,17-18H,3H2,1-2H3,(H,22,25)(H2,21,23,26)/t17-,18-/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)=119.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -5.57383  SlogP: 3.42964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178608  Sterimol/B1: 2.43612  Sterimol/B2: 4.61014  Sterimol/B3: 6.04371
  Sterimol/B4: 6.72716  Sterimol/L: 14.5587 
 
 Surface and Volume Properties
  Accessible surface: 599.607  Positive charged surface: 327.66  Negative charged surface: 271.947  Volume: 347.125
  Hydrophobic surface: 392.631  Hydrophilic surface: 206.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.