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


PUBCHEM-ZINC04186208

 MMsINC code: MMs03097171
Type: Neutral
Formula: C27H24ClFN4O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)N2CCN(CC2)c2ccc(OC)cc2)-c2ccccc2F)ccc1
InChI:   InChI=1/C27H24ClFN4O2/c1-35-22-11-9-20(10-12-22)31-13-15-32(16-14-31)27(34)26-18-25(23-7-2-3-8-24(23)29)30-33(26)21-6-4-5-19(28)17-21/h2-12,17-18H,13-16H2,1H3

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)=201.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.966 g/mol  logS: -7.07727  SlogP: 5.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634273  Sterimol/B1: 2.10922  Sterimol/B2: 6.21098  Sterimol/B3: 6.66564
  Sterimol/B4: 8.08175  Sterimol/L: 19.5488 
 
 Surface and Volume Properties
  Accessible surface: 765.006  Positive charged surface: 440.488  Negative charged surface: 324.517  Volume: 448.25
  Hydrophobic surface: 705.512  Hydrophilic surface: 59.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.