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


CHEMDIV-ZINC04038588

 MMsINC code: MMs00924012
Type: Neutral
Formula: C24H27FN4O3
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C24H27FN4O3/c25-19-7-2-4-9-21(19)29-14-12-28(13-15-29)11-5-10-26-22(30)16-18-17-6-1-3-8-20(17)27-23(18)24(31)32/h1-4,6-9,27H,5,10-16H2,(H,26,30)(H,31,32)

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)=138.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.503 g/mol  logS: -4.26993  SlogP: 2.87617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334244  Sterimol/B1: 2.545  Sterimol/B2: 3.47902  Sterimol/B3: 4.37859
  Sterimol/B4: 8.98856  Sterimol/L: 23.0367 
 
 Surface and Volume Properties
  Accessible surface: 745.577  Positive charged surface: 495.078  Negative charged surface: 247.168  Volume: 414.5
  Hydrophobic surface: 584.949  Hydrophilic surface: 160.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.