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


COMGENEX-ZINC06689909

 MMsINC code: MMs01185096
Type: Neutral
Formula: C21H29F3N4O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)CC(C)C)CCN(C)C
InChI:   InChI=1/C21H29F3N4O/c1-16(2)13-20(29)28(12-11-26(3)4)15-19-25-9-10-27(19)14-17-7-5-6-8-18(17)21(22,23)24/h5-10,16H,11-15H2,1-4H3

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)=91.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.484 g/mol  logS: -3.71698  SlogP: 4.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131222  Sterimol/B1: 3.01763  Sterimol/B2: 4.15993  Sterimol/B3: 5.60935
  Sterimol/B4: 9.3514  Sterimol/L: 16.4242 
 
 Surface and Volume Properties
  Accessible surface: 647.657  Positive charged surface: 454.159  Negative charged surface: 193.498  Volume: 392.625
  Hydrophobic surface: 504.499  Hydrophilic surface: 143.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01185097
COMGENEX-ZINC06689909