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


IFLAB-ZINC02966424

 MMsINC code: MMs02004094
Type: Neutral
Formula: C21H24ClN2O3+
SMILES:   Clc1ccc([N+]=2CC(O)(N3C=2CCCC3)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C21H24ClN2O3/c1-26-18-11-6-15(13-19(18)27-2)21(25)14-23(17-9-7-16(22)8-10-17)20-5-3-4-12-24(20)21/h6-11,13,25H,3-5,12,14H2,1-2H3/q+1/t21-/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)=119.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.887 g/mol  logS: -4.48488  SlogP: 4.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302508  Sterimol/B1: 2.06191  Sterimol/B2: 5.7138  Sterimol/B3: 5.8757
  Sterimol/B4: 7.8069  Sterimol/L: 15.1896 
 
 Surface and Volume Properties
  Accessible surface: 637.251  Positive charged surface: 442.323  Negative charged surface: 194.928  Volume: 367
  Hydrophobic surface: 576.517  Hydrophilic surface: 60.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules: no related molecules available.