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


PUBCHEM-ZINC03689225

 MMsINC code: MMs03042950
Type: Neutral
Formula: C26H36N2O2
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2C(CC)C)c1CCCCN
InChI:   InChI=1/C26H36N2O2/c1-5-18(4)20-12-10-13-22-21(11-8-9-16-27)25(28-26(20)22)19-14-15-23(29-6-2)24(17-19)30-7-3/h10,12-15,17-18,28H,5-9,11,16,27H2,1-4H3/t18-/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)=85.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -6.6612  SlogP: 6.42717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153532  Sterimol/B1: 4.04507  Sterimol/B2: 4.19563  Sterimol/B3: 5.13099
  Sterimol/B4: 10.4831  Sterimol/L: 17.2121 
 
 Surface and Volume Properties
  Accessible surface: 790.795  Positive charged surface: 579.783  Negative charged surface: 206.438  Volume: 438.125
  Hydrophobic surface: 609.04  Hydrophilic surface: 181.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03042951
PUBCHEM-ZINC03689225