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


NCID-ZINC05813453

 MMsINC code: MMs02502131
Type: Neutral
Formula: C18H22N2O4
SMILES:   O1C2C(C3=C(C(=O)NCC3)C1O)C(C)C(C1=C2C(=O)NCC1)C=C
InChI:   InChI=1/C18H22N2O4/c1-3-9-8(2)12-11-5-7-20-17(22)14(11)18(23)24-15(12)13-10(9)4-6-19-16(13)21/h3,8-9,12,15,18,23H,1,4-7H2,2H3,(H,19,21)(H,20,22)/t8-,9-,12-,15-,18+/m0/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)=84.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.83224  SlogP: 0.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614406  Sterimol/B1: 2.83993  Sterimol/B2: 2.84612  Sterimol/B3: 3.31707
  Sterimol/B4: 8.06179  Sterimol/L: 14.0235 
 
 Surface and Volume Properties
  Accessible surface: 519.031  Positive charged surface: 383.837  Negative charged surface: 135.194  Volume: 304.375
  Hydrophobic surface: 287.785  Hydrophilic surface: 231.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.