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


PUBCHEM-ZINC06025531

 MMsINC code: MMs03500516
Type: Neutral
Formula: C20H24ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H24ClN3/c21-18-3-1-16(2-4-18)19-17(12-23-24-19)11-22-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15,22H,5-11H2,(H,23,24)/t13-,14+,15-,20-

Download   format file 
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)=65.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.886 g/mol  logS: -5.51737  SlogP: 5.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150628  Sterimol/B1: 2.72267  Sterimol/B2: 5.05699  Sterimol/B3: 5.79585
  Sterimol/B4: 6.54923  Sterimol/L: 13.0262 
 
 Surface and Volume Properties
  Accessible surface: 560.082  Positive charged surface: 366.573  Negative charged surface: 193.509  Volume: 328.75
  Hydrophobic surface: 486.632  Hydrophilic surface: 73.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03500517
PUBCHEM-ZINC06025531