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


NCID-ZINC04900438

 MMsINC code: MMs02414961
Type: Neutral
Formula: C26H33NO2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)CNCc1ccccc1
InChI:   InChI=1/C26H33NO2/c1-25-13-11-22-21-10-8-20(28)15-19(21)7-9-23(22)24(25)12-14-26(25,29)17-27-16-18-5-3-2-4-6-18/h2-6,8,10,15,22-24,27-29H,7,9,11-14,16-17H2,1H3/t22-,23-,24+,25+,26-/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)=136.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.555 g/mol  logS: -5.75323  SlogP: 5.03557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710011  Sterimol/B1: 2.09495  Sterimol/B2: 3.90318  Sterimol/B3: 4.76756
  Sterimol/B4: 5.91047  Sterimol/L: 20.9546 
 
 Surface and Volume Properties
  Accessible surface: 663.267  Positive charged surface: 447.825  Negative charged surface: 215.442  Volume: 403.5
  Hydrophobic surface: 558.825  Hydrophilic surface: 104.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02414962
NCID-ZINC04900438