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


ASINEX-ZINC04413604

 MMsINC code: MMs00334376
Type: Neutral
Formula: C15H17ClN2O
SMILES:   Clc1cc(CNCc2ccncc2)c(OCC)cc1
InChI:   InChI=1/C15H17ClN2O/c1-2-19-15-4-3-14(16)9-13(15)11-18-10-12-5-7-17-8-6-12/h3-9,18H,2,10-11H2,1H3

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)=48.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.767 g/mol  logS: -2.74702  SlogP: 3.9563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105343  Sterimol/B1: 2.30099  Sterimol/B2: 3.26869  Sterimol/B3: 3.51361
  Sterimol/B4: 9.90602  Sterimol/L: 13.323 
 
 Surface and Volume Properties
  Accessible surface: 528.333  Positive charged surface: 337.979  Negative charged surface: 190.353  Volume: 273.25
  Hydrophobic surface: 468.152  Hydrophilic surface: 60.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00334377
ASINEX-ZINC04413604