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


ASINEX-ZINC04909391

 MMsINC code: MMs00403026
Type: Neutral
Formula: C22H33N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)NC1CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C22H33N3O2/c1-17-7-5-6-10-20(17)24-22(27)16-25-13-11-19(12-14-25)23-21(26)15-18-8-3-2-4-9-18/h2-4,8-9,17,19-20H,5-7,10-16H2,1H3,(H,23,26)(H,24,27)/t17-,20-/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)=66.2804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -3.88823  SlogP: 2.50457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535116  Sterimol/B1: 2.18722  Sterimol/B2: 4.03923  Sterimol/B3: 6.46117
  Sterimol/B4: 6.53748  Sterimol/L: 20.6055 
 
 Surface and Volume Properties
  Accessible surface: 701.235  Positive charged surface: 529.233  Negative charged surface: 172.002  Volume: 385
  Hydrophobic surface: 614.805  Hydrophilic surface: 86.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00403027
ASINEX-ZINC04909391