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


CHEMDIV-ZINC01856284

 MMsINC code: MMs00868982
Type: Neutral
Formula: C20H26N2O
SMILES:   OC(CNCCC(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H26N2O/c1-15(2)11-12-21-13-16(23)14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-10,15-16,21,23H,11-14H2,1-2H3/t16-/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)=60.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -4.53929  SlogP: 4.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430956  Sterimol/B1: 2.85802  Sterimol/B2: 3.99666  Sterimol/B3: 4.9021
  Sterimol/B4: 7.0119  Sterimol/L: 17.4249 
 
 Surface and Volume Properties
  Accessible surface: 612.968  Positive charged surface: 393.981  Negative charged surface: 207.872  Volume: 335.25
  Hydrophobic surface: 525.357  Hydrophilic surface: 87.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00868983
CHEMDIV-ZINC01856284