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


NIH-ZINC06576770

 MMsINC code: MMs02540958
Type: Neutral
Formula: C18H24N2O2
SMILES:   O(Cc1ccccc1)CC(O)CN1CCn2c(ccc2)C1C
InChI:   InChI=1/C18H24N2O2/c1-15-18-8-5-9-19(18)10-11-20(15)12-17(21)14-22-13-16-6-3-2-4-7-16/h2-9,15,17,21H,10-14H2,1H3/t15-,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)=81.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -1.93053  SlogP: 3.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620511  Sterimol/B1: 2.10316  Sterimol/B2: 3.77338  Sterimol/B3: 3.8667
  Sterimol/B4: 6.67834  Sterimol/L: 18.6014 
 
 Surface and Volume Properties
  Accessible surface: 592.493  Positive charged surface: 401.755  Negative charged surface: 190.739  Volume: 310.5
  Hydrophobic surface: 503.426  Hydrophilic surface: 89.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02540959
NIH-ZINC06576770