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


ENAMINE-ZINC06974925

 MMsINC code: MMs01717315
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)c2c3c([nH]c2C)cccc3)C1=O)C
InChI:   InChI=1/C21H18ClN3O3/c1-12-18(13-7-3-6-10-16(13)23-12)17(26)11-25-19(27)21(2,24-20(25)28)14-8-4-5-9-15(14)22/h3-10,23H,11H2,1-2H3,(H,24,28)/t21-/m0/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)=88.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -5.56643  SlogP: 4.09112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12484  Sterimol/B1: 2.13535  Sterimol/B2: 3.69065  Sterimol/B3: 5.39643
  Sterimol/B4: 8.3745  Sterimol/L: 15.1198 
 
 Surface and Volume Properties
  Accessible surface: 609.545  Positive charged surface: 318.268  Negative charged surface: 286.456  Volume: 351.625
  Hydrophobic surface: 472.78  Hydrophilic surface: 136.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.