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


CHEMDIV-ZINC04958639

 MMsINC code: MMs00973505
Type: Neutral
Formula: C24H22ClN3O
SMILES:   Clc1c2CCCCc2nc2c1ccc(c2)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H22ClN3O/c25-23-18-6-2-4-8-21(18)28-22-13-15(9-10-19(22)23)24(29)26-12-11-16-14-27-20-7-3-1-5-17(16)20/h1,3,5,7,9-10,13-14,27H,2,4,6,8,11-12H2,(H,26,29)

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)=73.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.913 g/mol  logS: -6.06192  SlogP: 5.22071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038994  Sterimol/B1: 2.40924  Sterimol/B2: 2.56596  Sterimol/B3: 5.74743
  Sterimol/B4: 6.25496  Sterimol/L: 21.5117 
 
 Surface and Volume Properties
  Accessible surface: 679.693  Positive charged surface: 399.466  Negative charged surface: 270.673  Volume: 380.125
  Hydrophobic surface: 571.112  Hydrophilic surface: 108.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.