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


CHEMDIV-ZINC03025389

 MMsINC code: MMs00904269
Type: Neutral
Formula: C23H24ClN3O
SMILES:   Clc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCC=2CCCCC=2)ccc1
InChI:   InChI=1/C23H24ClN3O/c1-16-26-21-14-18(23(28)25-13-12-17-6-3-2-4-7-17)10-11-22(21)27(16)20-9-5-8-19(24)15-20/h5-6,8-11,14-15H,2-4,7,12-13H2,1H3,(H,25,28)

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)=79.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.918 g/mol  logS: -6.36251  SlogP: 5.60762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332207  Sterimol/B1: 2.36253  Sterimol/B2: 3.64323  Sterimol/B3: 4.00889
  Sterimol/B4: 8.26237  Sterimol/L: 20.2577 
 
 Surface and Volume Properties
  Accessible surface: 697.773  Positive charged surface: 411.022  Negative charged surface: 286.751  Volume: 385.75
  Hydrophobic surface: 616.728  Hydrophilic surface: 81.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.