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


ASINEX-ZINC04908643

 MMsINC code: MMs00402594
Type: Neutral
Formula: C22H33N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)Nc1cccc(C)c1C)C1CCCCC1
InChI:   InChI=1/C22H33N3O2/c1-16-7-6-10-20(17(16)2)24-21(26)15-25-13-11-19(12-14-25)23-22(27)18-8-4-3-5-9-18/h6-7,10,18-19H,3-5,8-9,11-15H2,1-2H3,(H,23,27)(H,24,26)

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)=83.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -4.69872  SlogP: 3.40284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408035  Sterimol/B1: 2.65485  Sterimol/B2: 3.40591  Sterimol/B3: 4.50249
  Sterimol/B4: 6.26022  Sterimol/L: 21.0205 
 
 Surface and Volume Properties
  Accessible surface: 688.568  Positive charged surface: 515.963  Negative charged surface: 172.605  Volume: 386.25
  Hydrophobic surface: 627.19  Hydrophilic surface: 61.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00402595
ASINEX-ZINC04908643