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


ENAMINE-ZINC02631619

 MMsINC code: MMs01262698
Type: Neutral
Formula: C24H19N5O3
SMILES:   O=C1Nc2n(nc(c2C(N1c1ccccc1)c1cc([N+](=O)[O-])ccc1)C)-c1ccccc
1
InChI:   InChI=1/C24H19N5O3/c1-16-21-22(17-9-8-14-20(15-17)29(31)32)27(18-10-4-2-5-11-18)24(30)25-23(21)28(26-16)19-12-6-3-7-13-19/h2-15,22H,1H3,(H,25,30)/t22-/m0/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)=144.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.448 g/mol  logS: -6.60515  SlogP: 5.32592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139715  Sterimol/B1: 2.81311  Sterimol/B2: 3.03929  Sterimol/B3: 6.20643
  Sterimol/B4: 8.47363  Sterimol/L: 16.2072 
 
 Surface and Volume Properties
  Accessible surface: 649.98  Positive charged surface: 315.496  Negative charged surface: 334.484  Volume: 390.25
  Hydrophobic surface: 511.832  Hydrophilic surface: 138.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.