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


COMGENEX-ZINC06724632

 MMsINC code: MMs01195247
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCc1cccnc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20ClN3O/c24-18-9-7-17(8-10-18)20(21-15-26-22-6-2-1-5-19(21)22)12-23(28)27-14-16-4-3-11-25-13-16/h1-11,13,15,20,26H,12,14H2,(H,27,28)/t20-/m0/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)=76.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -4.65081  SlogP: 5.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116027  Sterimol/B1: 2.27828  Sterimol/B2: 2.47427  Sterimol/B3: 5.77018
  Sterimol/B4: 10.5207  Sterimol/L: 17.8014 
 
 Surface and Volume Properties
  Accessible surface: 675.228  Positive charged surface: 386.341  Negative charged surface: 284.171  Volume: 372.5
  Hydrophobic surface: 579.691  Hydrophilic surface: 95.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.