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


IBS-ZINC02198233

 MMsINC code: MMs01799599
Type: Neutral
Formula: C28H31N2+
SMILES:   [nH+]1c2c(n(C\C=C\c3ccccc3)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C28H30N2/c1-21(2)20-24-15-17-25(18-16-24)22(3)28-29-26-13-7-8-14-27(26)30(28)19-9-12-23-10-5-4-6-11-23/h4-18,21-22H,19-20H2,1-3H3/p+1/b12-9+/t22-/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)=70.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.57 g/mol  logS: -7.80402  SlogP: 6.78547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126586  Sterimol/B1: 4.21373  Sterimol/B2: 5.2279  Sterimol/B3: 5.89616
  Sterimol/B4: 7.54914  Sterimol/L: 18.5872 
 
 Surface and Volume Properties
  Accessible surface: 748.917  Positive charged surface: 481.18  Negative charged surface: 267.737  Volume: 437.75
  Hydrophobic surface: 654.165  Hydrophilic surface: 94.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01799600
IBS-ZINC02198233