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


PUBCHEM-ZINC03122984

 MMsINC code: MMs02997038
Type: Neutral
Formula: C30H38N2+2
SMILES:   [n+]1(c2c(cccc2)c(cc1)C)CCCCCCCCCC[n+]1c2c(cccc2)c(cc1)C
InChI:   InChI=1/C30H38N2/c1-25-19-23-31(29-17-11-9-15-27(25)29)21-13-7-5-3-4-6-8-14-22-32-24-20-26(2)28-16-10-12-18-30(28)32/h9-12,15-20,23-24H,3-8,13-14,21-22H2,1-2H3/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)=120.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.648 g/mol  logS: -7.91134  SlogP: 7.53864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194835  Sterimol/B1: 2.57157  Sterimol/B2: 3.54648  Sterimol/B3: 4.52287
  Sterimol/B4: 6.07188  Sterimol/L: 25.399 
 
 Surface and Volume Properties
  Accessible surface: 821.216  Positive charged surface: 580.301  Negative charged surface: 230.617  Volume: 468.875
  Hydrophobic surface: 769.623  Hydrophilic surface: 51.593
 
 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.