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


PUBCHEM-ZINC06930530

 MMsINC code: MMs03905367
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C26H26N2O3/c1-16-11-12-22-20(13-16)25(19-8-4-5-9-21(19)27-22)26(30)31-15-24(29)28-17(2)14-18-7-3-6-10-23(18)28/h3-10,16-17H,11-15H2,1-2H3/t16-,17-/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)=124.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.3607  SlogP: 4.49411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121941  Sterimol/B1: 2.17634  Sterimol/B2: 4.64711  Sterimol/B3: 5.52585
  Sterimol/B4: 11.2199  Sterimol/L: 16.9151 
 
 Surface and Volume Properties
  Accessible surface: 699.114  Positive charged surface: 433.527  Negative charged surface: 260.78  Volume: 406.125
  Hydrophobic surface: 586.424  Hydrophilic surface: 112.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.