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


CHEMDIV-ZINC06728487

MMsINC code: MMs01003020

Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1ccccc1OCc1cc(C2c3c(OC(N)=C2C#N)n[nH]c3C)c(cc1C)C
InChI:   InChI=1/C23H21ClN4O2/c1-12-8-13(2)16(9-15(12)11-29-19-7-5-4-6-18(19)24)21-17(10-25)22(26)30-23-20(21)14(3)27-28-23/h4-9,21H,11,26H2,1-3H3,(H,27,28)/t21-/m1/s1

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)=111.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.84855  SlogP: 5.05194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238431  Sterimol/B1: 2.31458  Sterimol/B2: 5.35668  Sterimol/B3: 5.54593
  Sterimol/B4: 9.46349  Sterimol/L: 14.5712 
 
 Surface and Volume Properties
  Accessible surface: 636.418  Positive charged surface: 344.836  Negative charged surface: 291.582  Volume: 388.625
  Hydrophobic surface: 449.007  Hydrophilic surface: 187.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.