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


ASINEX-ZINC01346840

 MMsINC code: MMs00242059
Type: Neutral
Formula: C18H17Cl2N3O2
SMILES:   Clc1cc(NC(=O)C2N(CCC2)C(=O)Nc2cc(Cl)ccc2)ccc1
InChI:   InChI=1/C18H17Cl2N3O2/c19-12-4-1-6-14(10-12)21-17(24)16-8-3-9-23(16)18(25)22-15-7-2-5-13(20)11-15/h1-2,4-7,10-11,16H,3,8-9H2,(H,21,24)(H,22,25)/t16-/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)=90.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.259 g/mol  logS: -5.33959  SlogP: 4.6284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108134  Sterimol/B1: 3.5276  Sterimol/B2: 3.84874  Sterimol/B3: 5.76546
  Sterimol/B4: 8.58184  Sterimol/L: 14.5525 
 
 Surface and Volume Properties
  Accessible surface: 627.664  Positive charged surface: 320.613  Negative charged surface: 307.052  Volume: 334.375
  Hydrophobic surface: 577.342  Hydrophilic surface: 50.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.