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


PUBCHEM-ZINC00751137

 MMsINC code: MMs02737416
Type: Neutral
Formula: C23H33ClN4O2
SMILES:   Clc1ccc(-n2nc(cc2NC(=O)CN(C(=O)C(C)C)CC(C)C)C(C)(C)C)cc1
InChI:   InChI=1/C23H33ClN4O2/c1-15(2)13-27(22(30)16(3)4)14-21(29)25-20-12-19(23(5,6)7)26-28(20)18-10-8-17(24)9-11-18/h8-12,15-16H,13-14H2,1-7H3,(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)=131.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.996 g/mol  logS: -4.91336  SlogP: 4.9023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216227  Sterimol/B1: 2.3341  Sterimol/B2: 5.29694  Sterimol/B3: 8.74997
  Sterimol/B4: 9.25689  Sterimol/L: 15.6856 
 
 Surface and Volume Properties
  Accessible surface: 752.437  Positive charged surface: 446.895  Negative charged surface: 305.543  Volume: 432.875
  Hydrophobic surface: 584.779  Hydrophilic surface: 167.658
 
 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: no related molecules available.