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


ENAMINE-ZINC03166448

 MMsINC code: MMs01292785
Type: Neutral
Formula: C18H22N2O
SMILES:   OCc1nn(c2c1C1CCC2(C)C1(C)C)-c1ccccc1
InChI:   InChI=1/C18H22N2O/c1-17(2)13-9-10-18(17,3)16-15(13)14(11-21)19-20(16)12-7-5-4-6-8-12/h4-8,13,21H,9-11H2,1-3H3/t13-,18+/m1/s1

Download   format file 
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)=143.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.88348  SlogP: 3.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215171  Sterimol/B1: 2.45907  Sterimol/B2: 3.50659  Sterimol/B3: 4.64216
  Sterimol/B4: 8.38571  Sterimol/L: 12.7831 
 
 Surface and Volume Properties
  Accessible surface: 507.892  Positive charged surface: 333.174  Negative charged surface: 174.717  Volume: 291.25
  Hydrophobic surface: 385.916  Hydrophilic surface: 121.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.