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


NCID-ZINC01651425

 MMsINC code: MMs02290836
Type: Neutral
Formula: C16H20N2O4
SMILES:   O=C1NC(=O)N(C(OCCO)C)C(Cc2ccccc2)=C1C
InChI:   InChI=1/C16H20N2O4/c1-11-14(10-13-6-4-3-5-7-13)18(12(2)22-9-8-19)16(21)17-15(11)20/h3-7,12,19H,8-10H2,1-2H3,(H,17,20,21)/t12-/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)=57.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.60022  SlogP: 1.40977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205061  Sterimol/B1: 2.66618  Sterimol/B2: 3.15768  Sterimol/B3: 5.06452
  Sterimol/B4: 7.9945  Sterimol/L: 14.0586 
 
 Surface and Volume Properties
  Accessible surface: 518.575  Positive charged surface: 329.512  Negative charged surface: 189.063  Volume: 289.5
  Hydrophobic surface: 345.805  Hydrophilic surface: 172.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.