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


COMGENEX-ZINC04875463

 MMsINC code: MMs01165135
Type: Neutral
Formula: C22H23ClN4O
SMILES:   Clc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)CC)-c2ccccc2)cc1
InChI:   InChI=1/C22H23ClN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-20(17-6-4-3-5-7-17)24-27(21)19-10-8-18(23)9-11-19/h3-11,16H,2,12-15H2,1H3

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)=118.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.906 g/mol  logS: -5.23526  SlogP: 3.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067542  Sterimol/B1: 2.25752  Sterimol/B2: 4.5592  Sterimol/B3: 4.89994
  Sterimol/B4: 11.4144  Sterimol/L: 15.4838 
 
 Surface and Volume Properties
  Accessible surface: 664.501  Positive charged surface: 389.689  Negative charged surface: 274.812  Volume: 376.25
  Hydrophobic surface: 601.108  Hydrophilic surface: 63.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01165136
COMGENEX-ZINC04875463