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


CHEMBRIDGE-ZINC05027846

 MMsINC code: MMs00828827
Type: Neutral
Formula: C19H28FN5O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CC(N(CC2)C(=O)C)C)cc1N1CCN(CC1)CC
InChI:   InChI=1/C19H28FN5O3/c1-4-21-5-7-22(8-6-21)17-12-18(19(25(27)28)11-16(17)20)23-9-10-24(15(3)26)14(2)13-23/h11-12,14H,4-10,13H2,1-3H3/t14-/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)=249.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -3.24884  SlogP: 1.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131185  Sterimol/B1: 2.71192  Sterimol/B2: 3.10562  Sterimol/B3: 5.37252
  Sterimol/B4: 9.6278  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 641.742  Positive charged surface: 449.806  Negative charged surface: 191.936  Volume: 367.875
  Hydrophobic surface: 489.574  Hydrophilic surface: 152.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00828828
CHEMBRIDGE-ZINC05027846