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


ASINEX-ZINC04968388

 MMsINC code: MMs00417355
Type: Neutral
Formula: C23H27FN6
SMILES:   Fc1cc(ccc1)C(N1CC2N(CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-20-9-4-8-19(16-20)22(29-15-14-28-12-5-10-21(28)17-29)23-25-26-27-30(23)13-11-18-6-2-1-3-7-18/h1-4,6-9,16,21-22H,5,10-15,17H2/t21-,22+/m1/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)=102.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.509 g/mol  logS: -3.4241  SlogP: 3.28617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194745  Sterimol/B1: 2.96269  Sterimol/B2: 2.98925  Sterimol/B3: 7.81583
  Sterimol/B4: 8.70836  Sterimol/L: 16.936 
 
 Surface and Volume Properties
  Accessible surface: 665.587  Positive charged surface: 405.254  Negative charged surface: 227.847  Volume: 396.25
  Hydrophobic surface: 629.48  Hydrophilic surface: 36.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00417357
ASINEX-ZINC04968388


MMs00417356
ASINEX-ZINC04968388