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


IBS-ZINC04812017

 MMsINC code: MMs01895604
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccccc1)CCC2
InChI:   InChI=1/C20H18ClN3O2/c21-14-9-7-13(8-10-14)17-16-18(23-12-4-11-22(17)23)20(26)24(19(16)25)15-5-2-1-3-6-15/h1-3,5-10,16-18H,4,11-12H2/t16-,17-,18-/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)=112.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -4.20907  SlogP: 2.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104115  Sterimol/B1: 3.61946  Sterimol/B2: 4.05071  Sterimol/B3: 5.90611
  Sterimol/B4: 6.84824  Sterimol/L: 15.117 
 
 Surface and Volume Properties
  Accessible surface: 586.551  Positive charged surface: 316.43  Negative charged surface: 270.121  Volume: 332
  Hydrophobic surface: 527.539  Hydrophilic surface: 59.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.