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


COMGENEX-ZINC06771377

 MMsINC code: MMs01204341
Type: Neutral
Formula: C20H27ClN4O
SMILES:   Clc1ccccc1-n1nc(CC)c(C(=O)N2CCN(CC2)CC)c1CC
InChI:   InChI=1/C20H27ClN4O/c1-4-16-19(20(26)24-13-11-23(6-3)12-14-24)17(5-2)25(22-16)18-10-8-7-9-15(18)21/h7-10H,4-6,11-14H2,1-3H3

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)=94.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -3.71748  SlogP: 3.42814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139472  Sterimol/B1: 2.45489  Sterimol/B2: 3.34702  Sterimol/B3: 5.26329
  Sterimol/B4: 10.0795  Sterimol/L: 15.7679 
 
 Surface and Volume Properties
  Accessible surface: 628.676  Positive charged surface: 419.551  Negative charged surface: 209.125  Volume: 370
  Hydrophobic surface: 533.316  Hydrophilic surface: 95.36
 
 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


MMs01204342
COMGENEX-ZINC06771377