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


COMGENEX-ZINC04589488

 MMsINC code: MMs01150116
Type: Neutral
Formula: C19H25ClN4O2
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1CCN(CC1)C(=O)CCCCCN
InChI:   InChI=1/C19H25ClN4O2/c20-16-6-4-5-15(13-16)18-22-19(26-23-18)14-8-11-24(12-9-14)17(25)7-2-1-3-10-21/h4-6,13-14H,1-3,7-12,21H2

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)=50.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.888 g/mol  logS: -4.62516  SlogP: 3.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031363  Sterimol/B1: 2.25894  Sterimol/B2: 2.71884  Sterimol/B3: 4.65814
  Sterimol/B4: 6.52987  Sterimol/L: 22.9649 
 
 Surface and Volume Properties
  Accessible surface: 680.716  Positive charged surface: 443.707  Negative charged surface: 237.01  Volume: 356.5
  Hydrophobic surface: 537.487  Hydrophilic surface: 143.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01150117
COMGENEX-ZINC04589488