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


IFLAB-ZINC02451643

 MMsINC code: MMs01988640
Type: Neutral
Formula: C21H21N3O5
SMILES:   OC(=O)CCCC(=O)N1NC(=CC1c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O5/c1-14-8-10-15(11-9-14)18-13-19(16-4-2-5-17(12-16)24(28)29)23(22-18)20(25)6-3-7-21(26)27/h2,4-5,8-13,19,22H,3,6-7H2,1H3,(H,26,27)/t19-/m1/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)=102.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.83602  SlogP: 3.68262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070425  Sterimol/B1: 4.07186  Sterimol/B2: 4.09943  Sterimol/B3: 4.49297
  Sterimol/B4: 10.656  Sterimol/L: 17.5463 
 
 Surface and Volume Properties
  Accessible surface: 674.637  Positive charged surface: 362.276  Negative charged surface: 312.36  Volume: 366.75
  Hydrophobic surface: 453.387  Hydrophilic surface: 221.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01988641
IFLAB-ZINC02451643