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


CHEMDIV-ZINC06811641

 MMsINC code: MMs01039375
Type: Neutral
Formula: C29H43NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C29H43NO2/c1-3-5-6-12-21-29(31,26-17-19-27(20-18-26)32-4-2)28(25-15-10-9-11-16-25)24-30-22-13-7-8-14-23-30/h9-11,15-20,28,31H,3-8,12-14,21-24H2,1-2H3/t28-,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)=137.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.668 g/mol  logS: -6.68109  SlogP: 7.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203573  Sterimol/B1: 2.60341  Sterimol/B2: 3.051  Sterimol/B3: 6.58836
  Sterimol/B4: 10.5676  Sterimol/L: 18.4343 
 
 Surface and Volume Properties
  Accessible surface: 753.27  Positive charged surface: 560.964  Negative charged surface: 192.306  Volume: 476.25
  Hydrophobic surface: 684.5  Hydrophilic surface: 68.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01039376
CHEMDIV-ZINC06811641