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


ENAMINE-ZINC03390602

 MMsINC code: MMs01413241
Type: Neutral
Formula: C19H19N3O5
SMILES:   o1c(nnc1COC(=O)CN1C(=O)C2C(CCCC2)C1=O)-c1ccccc1
InChI:   InChI=1/C19H19N3O5/c23-16(10-22-18(24)13-8-4-5-9-14(13)19(22)25)26-11-15-20-21-17(27-15)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-/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)=53.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -5.26397  SlogP: 2.2214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022915  Sterimol/B1: 3.16805  Sterimol/B2: 3.30419  Sterimol/B3: 3.48454
  Sterimol/B4: 5.23385  Sterimol/L: 20.8552 
 
 Surface and Volume Properties
  Accessible surface: 641.295  Positive charged surface: 385.694  Negative charged surface: 255.601  Volume: 330
  Hydrophobic surface: 448.855  Hydrophilic surface: 192.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.