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


ASINEX-ZINC04530585

 MMsINC code: MMs00348659
Type: Neutral
Formula: C25H38NO+
SMILES:   O(CCCC[n+]1ccccc1)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C25H38NO/c1-3-5-8-14-23-16-17-25(24(22-23)15-9-6-4-2)27-21-13-12-20-26-18-10-7-11-19-26/h7,10-11,16-19,22H,3-6,8-9,12-15,20-21H2,1-2H3/q+1

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)=63.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.585 g/mol  logS: -7.00077  SlogP: 6.56504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380638  Sterimol/B1: 2.25938  Sterimol/B2: 3.1561  Sterimol/B3: 4.11501
  Sterimol/B4: 12.4683  Sterimol/L: 21.6143 
 
 Surface and Volume Properties
  Accessible surface: 794.074  Positive charged surface: 601.107  Negative charged surface: 192.968  Volume: 421.625
  Hydrophobic surface: 712.772  Hydrophilic surface: 81.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.