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


ENAMINE-ZINC03354906

 MMsINC code: MMs01392055
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C(N1)=C)c1cc(ccc1C)C
InChI:   InChI=1/C20H20N4O4/c1-11-7-8-12(2)16(9-11)18-17(13(3)21-20(26)23-18)19(25)22-14-5-4-6-15(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)=90.874 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: 0.113689  Sterimol/B1: 3.55506  Sterimol/B2: 4.33524  Sterimol/B3: 4.34262
  Sterimol/B4: 6.58371  Sterimol/L: 16.6004 
 
 Surface and Volume Properties
  Accessible surface: 614.16  Positive charged surface: 313.778  Negative charged surface: 300.382  Volume: 346.625
  Hydrophobic surface: 399.447  Hydrophilic surface: 214.713
 
 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.