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


PUBCHEM-ZINC06000249

 MMsINC code: MMs03483905
Type: Neutral
Formula: C18H16ClN
SMILES:   Clc1ccccc1CNCc1c2c(ccc1)cccc2
InChI:   InChI=1/C18H16ClN/c19-18-11-4-2-7-16(18)13-20-12-15-9-5-8-14-6-1-3-10-17(14)15/h1-11,20H,12-13H2

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)=61.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.786 g/mol  logS: -5.50545  SlogP: 5.3158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979748  Sterimol/B1: 2.4364  Sterimol/B2: 3.15787  Sterimol/B3: 3.8017
  Sterimol/B4: 7.11801  Sterimol/L: 14.1036 
 
 Surface and Volume Properties
  Accessible surface: 511.473  Positive charged surface: 264.74  Negative charged surface: 236.518  Volume: 280.75
  Hydrophobic surface: 490.889  Hydrophilic surface: 20.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03483906
PUBCHEM-ZINC06000249