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


CHEMDIV-ZINC06868634

 MMsINC code: MMs01049722
Type: Neutral
Formula: C23H33FN4O
SMILES:   Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)NCCN(CCC)CCC
InChI:   InChI=1/C23H33FN4O/c1-3-13-27(14-4-2)16-12-25-23(29)21-20-11-6-5-7-15-28(20)22(26-21)18-9-8-10-19(24)17-18/h8-10,17H,3-7,11-16H2,1-2H3,(H,25,29)

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)=82.4979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.542 g/mol  logS: -5.06075  SlogP: 4.53377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674247  Sterimol/B1: 2.34508  Sterimol/B2: 3.5862  Sterimol/B3: 6.57356
  Sterimol/B4: 9.37754  Sterimol/L: 17.5864 
 
 Surface and Volume Properties
  Accessible surface: 737.987  Positive charged surface: 524.402  Negative charged surface: 213.586  Volume: 410.75
  Hydrophobic surface: 640.13  Hydrophilic surface: 97.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01049723
CHEMDIV-ZINC06868634