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


PUBCHEM-ZINC02797166

 MMsINC code: MMs02929303
Type: Neutral
Formula: C18H22N2O4
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NNC(=O)c1ccccc1C)C
InChI:   InChI=1/C18H22N2O4/c1-10-6-4-5-7-13(10)16(21)19-20-17(22)14-8-11(2)12(3)9-15(14)18(23)24/h4-7,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/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)=86.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.87752  SlogP: 2.20322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101563  Sterimol/B1: 3.14234  Sterimol/B2: 3.58987  Sterimol/B3: 4.91021
  Sterimol/B4: 6.32127  Sterimol/L: 15.7191 
 
 Surface and Volume Properties
  Accessible surface: 579.942  Positive charged surface: 369.439  Negative charged surface: 210.503  Volume: 316.25
  Hydrophobic surface: 440.409  Hydrophilic surface: 139.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02929304
PUBCHEM-ZINC02797166