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


CHEMBRIDGE-ZINC04007607

MMsINC code: MMs00758659

Type: Tautomer
Formula: C18H23ClN2
SMILES:   Clc1ccc(N2CCN(CC2)CC2C3CC(C2)C=C3)cc1
InChI:   InChI=1/C18H23ClN2/c19-17-3-5-18(6-4-17)21-9-7-20(8-10-21)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15+,16-/m1/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)=149.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.849 g/mol  logS: -3.51654  SlogP: 3.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700441  Sterimol/B1: 2.85498  Sterimol/B2: 3.74137  Sterimol/B3: 3.97462
  Sterimol/B4: 5.20331  Sterimol/L: 17.095 
 
 Surface and Volume Properties
  Accessible surface: 545.339  Positive charged surface: 364.754  Negative charged surface: 180.585  Volume: 304.75
  Hydrophobic surface: 502.445  Hydrophilic surface: 42.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs00758658
CHEMBRIDGE-ZINC04007607