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


ASINEX-ZINC04953084

 MMsINC code: MMs00412057
Type: Ionized
Formula: C20H25F3N5O+
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C20H24F3N5O/c1-13-3-5-14(6-4-13)15-11-17(20(21,22)23)28-18(24-15)12-16(25-28)19(29)27-9-7-26(2)8-10-27/h3-6,12,15,17,24H,7-11H2,1-2H3/p+1/t15-,17+/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)=86.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.448 g/mol  logS: -3.71347  SlogP: 2.43322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066455  Sterimol/B1: 2.39409  Sterimol/B2: 4.09709  Sterimol/B3: 4.39659
  Sterimol/B4: 6.91809  Sterimol/L: 20.2727 
 
 Surface and Volume Properties
  Accessible surface: 673.1  Positive charged surface: 445.064  Negative charged surface: 228.036  Volume: 372.875
  Hydrophobic surface: 476.622  Hydrophilic surface: 196.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00412056
ASINEX-ZINC04953084