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


ASINEX-ZINC04182684

 MMsINC code: MMs00315737
Type: Neutral
Formula: C23H33N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCCC2)cc1NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H33N3O2/c1-16(23-13-17-9-18(14-23)11-19(10-17)15-23)24-21-12-20(5-6-22(21)26(27)28)25-7-3-2-4-8-25/h5-6,12,16-19,24H,2-4,7-11,13-15H2,1H3/t16-,17-,18+,19-,23-/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)=162.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -6.69806  SlogP: 5.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089413  Sterimol/B1: 1.969  Sterimol/B2: 4.69021  Sterimol/B3: 6.61384
  Sterimol/B4: 6.68471  Sterimol/L: 16.6399 
 
 Surface and Volume Properties
  Accessible surface: 625.659  Positive charged surface: 443.599  Negative charged surface: 182.06  Volume: 381
  Hydrophobic surface: 526.566  Hydrophilic surface: 99.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.