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


NCID-ZINC04416729

 MMsINC code: MMs02386474
Type: Ionized
Formula: C33H50NO+
SMILES:   OC(C([NH+](CCCCCC)CCCCCC)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)
C
InChI:   InChI=1/C33H49NO/c1-7-9-11-13-19-34(20-14-12-10-8-2)26(6)33(35)29-21-25(5)30-17-16-28-22-27(24(3)4)15-18-31(28)32(30)23-29/h15-18,21-24,26,33,35H,7-14,19-20H2,1-6H3/p+1/t26-,33-/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)=95.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.769 g/mol  logS: -11.2399  SlogP: 7.98772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788755  Sterimol/B1: 2.40097  Sterimol/B2: 2.42159  Sterimol/B3: 6.6992
  Sterimol/B4: 14.362  Sterimol/L: 22.4849 
 
 Surface and Volume Properties
  Accessible surface: 934.898  Positive charged surface: 668.767  Negative charged surface: 244.037  Volume: 551
  Hydrophobic surface: 801.855  Hydrophilic surface: 133.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02386473
NCID-ZINC04416729