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


ASINEX-ZINC04230441

 MMsINC code: MMs00319494
Type: Tautomer
Formula: C24H25F2N5
SMILES:   Fc1ccc(cc1)C=1CCN(CC=1)C(c1ccc(F)cc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H25F2N5/c25-20-9-5-17(6-10-20)18-13-15-30(16-14-18)23(19-7-11-21(26)12-8-19)24-27-28-29-31(24)22-3-1-2-4-22/h5-13,22-23H,1-4,14-16H2/t23-/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)=85.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.495 g/mol  logS: -4.56059  SlogP: 5.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09443  Sterimol/B1: 2.41661  Sterimol/B2: 4.49142  Sterimol/B3: 6.04562
  Sterimol/B4: 8.63733  Sterimol/L: 18.4497 
 
 Surface and Volume Properties
  Accessible surface: 678.05  Positive charged surface: 394.618  Negative charged surface: 250.465  Volume: 398.5
  Hydrophobic surface: 644.374  Hydrophilic surface: 33.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00319493
ASINEX-ZINC04230441