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


KEYORGANICS-ZINC04105187

 MMsINC code: MMs02122992
Type: Neutral
Formula: C18H30N2O
SMILES:   OC(CCCC)CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H30N2O/c1-2-3-9-18(21)14-19-17-10-12-20(13-11-17)15-16-7-5-4-6-8-16/h4-8,17-19,21H,2-3,9-15H2,1H3/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)=42.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.451 g/mol  logS: -2.93253  SlogP: 3.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420318  Sterimol/B1: 3.4655  Sterimol/B2: 3.56697  Sterimol/B3: 3.72607
  Sterimol/B4: 5.95408  Sterimol/L: 19.1052 
 
 Surface and Volume Properties
  Accessible surface: 613.314  Positive charged surface: 464.361  Negative charged surface: 148.953  Volume: 324.375
  Hydrophobic surface: 531.366  Hydrophilic surface: 81.948
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02122993
KEYORGANICS-ZINC04105187