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


CHEMDIV-ZINC06781731

 MMsINC code: MMs01021976
Type: Neutral
Formula: C23H27ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)CCCNC(=O)Cc2noc3c2cccc3)c(cc1)C
InChI:   InChI=1/C23H27ClN4O2/c1-17-7-8-18(24)15-21(17)28-13-11-27(12-14-28)10-4-9-25-23(29)16-20-19-5-2-3-6-22(19)30-26-20/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,25,29)

Download   format file 
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)=136.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.948 g/mol  logS: -5.10344  SlogP: 3.66059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363603  Sterimol/B1: 2.11921  Sterimol/B2: 3.84394  Sterimol/B3: 4.3266
  Sterimol/B4: 7.76255  Sterimol/L: 23.0113 
 
 Surface and Volume Properties
  Accessible surface: 743.581  Positive charged surface: 461.591  Negative charged surface: 278.356  Volume: 410.625
  Hydrophobic surface: 662.963  Hydrophilic surface: 80.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01021977
CHEMDIV-ZINC06781731