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


CHEMBRIDGE-ZINC04990093

 MMsINC code: MMs00822364
Type: Neutral
Formula: C19H23ClN2O
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CCN(CC2)CC)cc1
InChI:   InChI=1/C19H23ClN2O/c1-2-21-10-12-22(13-11-21)15-16-4-3-5-19(14-16)23-18-8-6-17(20)7-9-18/h3-9,14H,2,10-13,15H2,1H3

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)=93.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.859 g/mol  logS: -4.14727  SlogP: 4.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713559  Sterimol/B1: 2.55761  Sterimol/B2: 3.95542  Sterimol/B3: 4.15854
  Sterimol/B4: 6.38998  Sterimol/L: 18.6749 
 
 Surface and Volume Properties
  Accessible surface: 609.134  Positive charged surface: 397.617  Negative charged surface: 211.517  Volume: 331
  Hydrophobic surface: 578.052  Hydrophilic surface: 31.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00822365
CHEMBRIDGE-ZINC04990093