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


CHEMDIV-ZINC05043980

 MMsINC code: MMs00982897
Type: Neutral
Formula: C22H30FN3O3
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NCCCOCC
InChI:   InChI=1/C22H30FN3O3/c1-3-28-14-6-11-24-21(27)17-9-12-26(13-10-17)15-20-16(2)29-22(25-20)18-7-4-5-8-19(18)23/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,24,27)

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)=53.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.498 g/mol  logS: -4.67086  SlogP: 3.81032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461831  Sterimol/B1: 3.61909  Sterimol/B2: 4.29948  Sterimol/B3: 4.37071
  Sterimol/B4: 8.79139  Sterimol/L: 20.3815 
 
 Surface and Volume Properties
  Accessible surface: 743.279  Positive charged surface: 540.775  Negative charged surface: 202.503  Volume: 399.75
  Hydrophobic surface: 651.28  Hydrophilic surface: 91.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00982898
CHEMDIV-ZINC05043980