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


PUBCHEM-ZINC02016962

 MMsINC code: MMs02852823
Type: Neutral
Formula: C18H24N2O
SMILES:   O(Cc1ccc(cc1)CCCNCCN)c1ccccc1
InChI:   InChI=1/C18H24N2O/c19-12-14-20-13-4-5-16-8-10-17(11-9-16)15-21-18-6-2-1-3-7-18/h1-3,6-11,20H,4-5,12-15,19H2

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)=56.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.89826  SlogP: 3.01287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248356  Sterimol/B1: 3.52944  Sterimol/B2: 3.58697  Sterimol/B3: 3.67953
  Sterimol/B4: 4.14952  Sterimol/L: 21.9929 
 
 Surface and Volume Properties
  Accessible surface: 621.982  Positive charged surface: 427.751  Negative charged surface: 194.231  Volume: 310.375
  Hydrophobic surface: 525.494  Hydrophilic surface: 96.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02852824
PUBCHEM-ZINC02016962