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


OTAVA-ZINC01792321

 MMsINC code: MMs02563783
Type: Neutral
Formula: C32H46N2+2
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1C)CCCCCCCCCC[N+]=1c2c(cccc2)C(C)(
C)C=1C
InChI:   InChI=1/C32H46N2/c1-25-31(3,4)27-19-13-15-21-29(27)33(25)23-17-11-9-7-8-10-12-18-24-34-26(2)32(5,6)28-20-14-16-22-30(28)34/h13-16,19-22H,7-12,17-18,23-24H2,1-6H3/q+2

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)=132.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.734 g/mol  logS: -7.88724  SlogP: 8.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320438  Sterimol/B1: 2.25378  Sterimol/B2: 2.33428  Sterimol/B3: 5.38644
  Sterimol/B4: 7.84035  Sterimol/L: 24.903 
 
 Surface and Volume Properties
  Accessible surface: 871.591  Positive charged surface: 624.827  Negative charged surface: 246.764  Volume: 517.125
  Hydrophobic surface: 797.718  Hydrophilic surface: 73.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.