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


CHEMDIV-ZINC07004085

 MMsINC code: MMs01070283
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)C)ccc1OC
InChI:   InChI=1/C23H21ClN4O2/c1-13-5-8-17(9-6-13)28-22-21(15(3)27-28)18(11-14(2)25-22)23(29)26-16-7-10-20(30-4)19(24)12-16/h5-12H,1-4H3,(H,26,29)

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)=137.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -7.21975  SlogP: 5.26006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345058  Sterimol/B1: 3.01998  Sterimol/B2: 4.21864  Sterimol/B3: 5.30333
  Sterimol/B4: 6.79644  Sterimol/L: 21.6634 
 
 Surface and Volume Properties
  Accessible surface: 707.132  Positive charged surface: 420.387  Negative charged surface: 280.797  Volume: 392.25
  Hydrophobic surface: 664.315  Hydrophilic surface: 42.817
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.