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


CHEMBLOCK-ZINC04310962

 MMsINC code: MMs00547184
Type: Neutral
Formula: C21H21ClFNO
SMILES:   Clc1ccc(cc1)C(NCCC(c1ccc(F)cc1)c1occc1)C
InChI:   InChI=1/C21H21ClFNO/c1-15(16-4-8-18(22)9-5-16)24-13-12-20(21-3-2-14-25-21)17-6-10-19(23)11-7-17/h2-11,14-15,20,24H,12-13H2,1H3/t15-,20-/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)=60.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.856 g/mol  logS: -5.90703  SlogP: 6.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974003  Sterimol/B1: 3.13593  Sterimol/B2: 4.20529  Sterimol/B3: 4.53678
  Sterimol/B4: 6.81225  Sterimol/L: 17.6628 
 
 Surface and Volume Properties
  Accessible surface: 636.147  Positive charged surface: 316.874  Negative charged surface: 319.274  Volume: 346.75
  Hydrophobic surface: 605.172  Hydrophilic surface: 30.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00547185
CHEMBLOCK-ZINC04310962