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


ENAMINE-ZINC04840307

 MMsINC code: MMs01556883
Type: Neutral
Formula: C19H27N3O5
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(N2CCCC2)cc1)CC(=O)N(C(C)C)C(C)C
InChI:   InChI=1/C19H27N3O5/c1-13(2)21(14(3)4)18(23)12-27-19(24)15-7-8-16(17(11-15)22(25)26)20-9-5-6-10-20/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3

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)=189.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.441 g/mol  logS: -4.41205  SlogP: 2.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047203  Sterimol/B1: 2.7995  Sterimol/B2: 3.96033  Sterimol/B3: 4.55181
  Sterimol/B4: 6.28853  Sterimol/L: 17.9056 
 
 Surface and Volume Properties
  Accessible surface: 648.224  Positive charged surface: 402.79  Negative charged surface: 245.434  Volume: 360
  Hydrophobic surface: 424.214  Hydrophilic surface: 224.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.