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


CHEMDIV-ZINC06877396

 MMsINC code: MMs01052749
Type: Neutral
Formula: C22H25ClFN3O
SMILES:   Clc1cc(NC(=O)N2CC(CCC2)CN2CCc3c(C2)cccc3)ccc1F
InChI:   InChI=1/C22H25ClFN3O/c23-20-12-19(7-8-21(20)24)25-22(28)27-10-3-4-16(14-27)13-26-11-9-17-5-1-2-6-18(17)15-26/h1-2,5-8,12,16H,3-4,9-11,13-15H2,(H,25,28)/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=73.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.913 g/mol  logS: -4.82984  SlogP: 5.04767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672199  Sterimol/B1: 2.82444  Sterimol/B2: 3.70151  Sterimol/B3: 4.99324
  Sterimol/B4: 6.54862  Sterimol/L: 19.2867 
 
 Surface and Volume Properties
  Accessible surface: 667.627  Positive charged surface: 407.082  Negative charged surface: 260.546  Volume: 375.75
  Hydrophobic surface: 633.082  Hydrophilic surface: 34.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01052750
CHEMDIV-ZINC06877396