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


CHEMDIV-ZINC06806739

 MMsINC code: MMs01034190
Type: Neutral
Formula: C22H29FN2O2
SMILES:   Fc1ccccc1Cn1c(C)c(CNC2CCCCC2C)c(C(O)=O)c1C
InChI:   InChI=1/C22H29FN2O2/c1-14-8-4-7-11-20(14)24-12-18-15(2)25(16(3)21(18)22(26)27)13-17-9-5-6-10-19(17)23/h5-6,9-10,14,20,24H,4,7-8,11-13H2,1-3H3,(H,26,27)/t14-,20-/m0/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)=62.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.484 g/mol  logS: -3.79458  SlogP: 5.19164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658372  Sterimol/B1: 2.93811  Sterimol/B2: 3.00639  Sterimol/B3: 4.65271
  Sterimol/B4: 7.30141  Sterimol/L: 17.3493 
 
 Surface and Volume Properties
  Accessible surface: 630.805  Positive charged surface: 418.617  Negative charged surface: 212.188  Volume: 374.25
  Hydrophobic surface: 507.257  Hydrophilic surface: 123.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.