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


CHEMBRIDGE-ZINC04980567

 MMsINC code: MMs00817949
Type: Tautomer
Formula: C19H23ClN2
SMILES:   Clc1ccc(N2CCN(CC2)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C19H23ClN2/c1-16(17-5-3-2-4-6-17)15-21-11-13-22(14-12-21)19-9-7-18(20)8-10-19/h2-10,16H,11-15H2,1H3/t16-/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)=138.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.12445  SlogP: 4.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513602  Sterimol/B1: 2.02076  Sterimol/B2: 3.66459  Sterimol/B3: 4.12925
  Sterimol/B4: 5.2773  Sterimol/L: 19.4221 
 
 Surface and Volume Properties
  Accessible surface: 581.222  Positive charged surface: 351.014  Negative charged surface: 230.208  Volume: 321.625
  Hydrophobic surface: 550.608  Hydrophilic surface: 30.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00817948
CHEMBRIDGE-ZINC04980567