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


AURORAFEINCHEMIE-ZINC06780211

 MMsINC code: MMs00481960
Type: Neutral
Formula: C16H24N2O
SMILES:   O=C(N1CC(CC(C)C)C(N)CC1)c1ccccc1
InChI:   InChI=1/C16H24N2O/c1-12(2)10-14-11-18(9-8-15(14)17)16(19)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,17H2,1-2H3/t14-,15+/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)=78.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -3.41619  SlogP: 2.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800056  Sterimol/B1: 2.50297  Sterimol/B2: 2.60265  Sterimol/B3: 4.17932
  Sterimol/B4: 6.75295  Sterimol/L: 15.3371 
 
 Surface and Volume Properties
  Accessible surface: 510.129  Positive charged surface: 341.119  Negative charged surface: 169.01  Volume: 274.375
  Hydrophobic surface: 396.165  Hydrophilic surface: 113.964
 
 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


MMs00481961
AURORAFEINCHEMIE-ZINC06780211