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


NIH-ZINC06529245

 MMsINC code: MMs02538609
Type: Neutral
Formula: C21H27ClN6O3
SMILES:   Clc1ccccc1Cn1c2c(nc1CN1CCN(CC1)CCO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(13-15-5-3-4-6-16(15)22)17(23-19)14-27-9-7-26(8-10-27)11-12-29/h3-6,29H,7-14H2,1-2H3

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)=84.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.939 g/mol  logS: -2.73798  SlogP: 1.8693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150613  Sterimol/B1: 1.9809  Sterimol/B2: 4.18156  Sterimol/B3: 4.64995
  Sterimol/B4: 9.03834  Sterimol/L: 16.0686 
 
 Surface and Volume Properties
  Accessible surface: 641.217  Positive charged surface: 501.377  Negative charged surface: 139.839  Volume: 405.625
  Hydrophobic surface: 501.814  Hydrophilic surface: 139.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02538610
NIH-ZINC06529245