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


PUBCHEM-ZINC05497230

 MMsINC code: MMs03286787
Type: Ionized
Formula: C29H38NO2+
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)C1C2(CCC(C2(C)C)C1C[NH+]1CCCC1)C
InChI:   InChI=1/C29H37NO2/c1-28(2)24-16-17-29(28,3)26(23(24)20-30-18-10-11-19-30)32-27(31)25(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,23-26H,10-11,16-20H2,1-3H3/p+1/t23-,24+,26-,29-/m1/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)=127.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.628 g/mol  logS: -6.57406  SlogP: 4.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153685  Sterimol/B1: 2.08612  Sterimol/B2: 3.42043  Sterimol/B3: 5.64872
  Sterimol/B4: 9.61647  Sterimol/L: 14.3153 
 
 Surface and Volume Properties
  Accessible surface: 734  Positive charged surface: 508.608  Negative charged surface: 225.392  Volume: 468.125
  Hydrophobic surface: 660.951  Hydrophilic surface: 73.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03286786
PUBCHEM-ZINC05497230