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


COMGENEX-ZINC04459279

 MMsINC code: MMs01140418
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(CC)C)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C24H28ClN3O2/c1-4-18(2)28(24(29)26-22-12-5-6-13-23(22)30-3)17-21-11-8-14-27(21)16-19-9-7-10-20(25)15-19/h5-15,18H,4,16-17H2,1-3H3,(H,26,29)/t18-/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)=107.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -4.98901  SlogP: 6.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755459  Sterimol/B1: 2.3525  Sterimol/B2: 2.9418  Sterimol/B3: 5.30086
  Sterimol/B4: 8.14838  Sterimol/L: 17.3854 
 
 Surface and Volume Properties
  Accessible surface: 674.645  Positive charged surface: 398.117  Negative charged surface: 276.528  Volume: 418.875
  Hydrophobic surface: 590.484  Hydrophilic surface: 84.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.