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


ASINEX-ZINC04904817

 MMsINC code: MMs00400633
Type: Neutral
Formula: C18H22N2O2
SMILES:   OC(CN(CCO)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H22N2O2/c1-19(10-11-21)12-14(22)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,21-22H,10-13H2,1H3/t14-/m0/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)=82.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.90828  SlogP: 2.3459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109197  Sterimol/B1: 2.94843  Sterimol/B2: 4.60301  Sterimol/B3: 4.8389
  Sterimol/B4: 6.95429  Sterimol/L: 14.2149 
 
 Surface and Volume Properties
  Accessible surface: 548.941  Positive charged surface: 378.119  Negative charged surface: 161.034  Volume: 305.5
  Hydrophobic surface: 480.866  Hydrophilic surface: 68.075
 
 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


MMs00400634
ASINEX-ZINC04904817