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


ENAMINE-ZINC03415493

 MMsINC code: MMs01428499
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(cc(C)c1NC(=O)COC(=O)c1[nH]nc2c1cccc2)C
InChI:   InChI=1/C18H16ClN3O3/c1-10-7-11(2)16(13(19)8-10)20-15(23)9-25-18(24)17-12-5-3-4-6-14(12)21-22-17/h3-8H,9H2,1-2H3,(H,20,23)(H,21,22)

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)=101.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -5.56736  SlogP: 3.62864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482303  Sterimol/B1: 2.74184  Sterimol/B2: 4.1497  Sterimol/B3: 5.01706
  Sterimol/B4: 5.45007  Sterimol/L: 19.7704 
 
 Surface and Volume Properties
  Accessible surface: 612.704  Positive charged surface: 321.41  Negative charged surface: 285.547  Volume: 321.25
  Hydrophobic surface: 465.282  Hydrophilic surface: 147.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.