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


PUBCHEM-ZINC06247629

 MMsINC code: MMs03637302
Type: Neutral
Formula: C21H24N4O5
SMILES:   O(C(=O)C(NC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C
InChI:   InChI=1/C21H24N4O5/c1-30-20(26)19(15-16-5-3-2-4-6-16)22-21(27)24-13-11-23(12-14-24)17-7-9-18(10-8-17)25(28)29/h2-10,19H,11-15H2,1H3,(H,22,27)/t19-/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)=152.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -4.3967  SlogP: 2.21067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829408  Sterimol/B1: 1.9936  Sterimol/B2: 3.87052  Sterimol/B3: 4.36674
  Sterimol/B4: 10.966  Sterimol/L: 18.8069 
 
 Surface and Volume Properties
  Accessible surface: 681.902  Positive charged surface: 416.336  Negative charged surface: 265.566  Volume: 380.125
  Hydrophobic surface: 531.335  Hydrophilic surface: 150.567
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.