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


ASINEX-ZINC00904179

 MMsINC code: MMs00213922
Type: Neutral
Formula: C19H20ClN3O
SMILES:   ClC=1C=Cc2n(C=1)c(NC1CCCCC1)c(n2)-c1ccccc1O
InChI:   InChI=1/C19H20ClN3O/c20-13-10-11-17-22-18(15-8-4-5-9-16(15)24)19(23(17)12-13)21-14-6-2-1-3-7-14/h4-5,8-12,14,21,24H,1-3,6-7H2

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)=178.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.842 g/mol  logS: -5.05864  SlogP: 5.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547072  Sterimol/B1: 2.54308  Sterimol/B2: 3.27927  Sterimol/B3: 3.27933
  Sterimol/B4: 9.28954  Sterimol/L: 14.6111 
 
 Surface and Volume Properties
  Accessible surface: 554.848  Positive charged surface: 326.605  Negative charged surface: 228.243  Volume: 318
  Hydrophobic surface: 502.447  Hydrophilic surface: 52.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.