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


PUBCHEM-ZINC05640451

 MMsINC code: MMs03332199
Type: Neutral
Formula: C18H20ClN3O
SMILES:   ClCCNCCNc1c2cc(OC)ccc2nc2c1cccc2
InChI:   InChI=1/C18H20ClN3O/c1-23-13-6-7-17-15(12-13)18(21-11-10-20-9-8-19)14-4-2-3-5-16(14)22-17/h2-7,12,20H,8-11H2,1H3,(H,21,22)

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)=134.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.831 g/mol  logS: -4.19916  SlogP: 3.6369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051974  Sterimol/B1: 2.49193  Sterimol/B2: 2.95423  Sterimol/B3: 3.36089
  Sterimol/B4: 12.0224  Sterimol/L: 16.0949 
 
 Surface and Volume Properties
  Accessible surface: 601.436  Positive charged surface: 385.824  Negative charged surface: 206.729  Volume: 315.125
  Hydrophobic surface: 455.493  Hydrophilic surface: 145.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.