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


IFLAB-ZINC04850938

 MMsINC code: MMs02064918
Type: Neutral
Formula: C22H27N5O4
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC(N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H27N5O4/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(28)22(29)24-18-7-9-19(10-8-18)27(30)31/h3-10,20H,11-15H2,1-2H3,(H,23,28)(H,24,29)/t20-/m0/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)=178.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -4.73621  SlogP: 2.04212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460126  Sterimol/B1: 2.52969  Sterimol/B2: 2.99279  Sterimol/B3: 4.68682
  Sterimol/B4: 8.77976  Sterimol/L: 21.3452 
 
 Surface and Volume Properties
  Accessible surface: 709.593  Positive charged surface: 452.295  Negative charged surface: 257.297  Volume: 399.375
  Hydrophobic surface: 538.836  Hydrophilic surface: 170.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02064919
IFLAB-ZINC04850938