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


NCID-ZINC01590721

 MMsINC code: MMs02245594
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)C(CN(C)C)C
InChI:   InChI=1/C15H21NO2/c1-12(11-16(2)3)15(17)10-7-13-5-8-14(18-4)9-6-13/h5-10,12H,11H2,1-4H3/b10-7+/t12-/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)=65.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.22757  SlogP: 2.4752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438368  Sterimol/B1: 1.969  Sterimol/B2: 3.66533  Sterimol/B3: 4.71659
  Sterimol/B4: 5.33818  Sterimol/L: 17.4769 
 
 Surface and Volume Properties
  Accessible surface: 519.613  Positive charged surface: 385.427  Negative charged surface: 134.186  Volume: 266.875
  Hydrophobic surface: 463.909  Hydrophilic surface: 55.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02245595
NCID-ZINC01590721