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


ASINEX-ZINC00210603

 MMsINC code: MMs00093134
Type: Neutral
Formula: C13H16N2O2
SMILES:   O=C1N(c2c(cc(cc2)CC)C1NC(=O)C)C
InChI:   InChI=1/C13H16N2O2/c1-4-9-5-6-11-10(7-9)12(14-8(2)16)13(17)15(11)3/h5-7,12H,4H2,1-3H3,(H,14,16)/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)=44.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.77245  SlogP: 1.49807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893386  Sterimol/B1: 2.3637  Sterimol/B2: 3.15306  Sterimol/B3: 4.02236
  Sterimol/B4: 7.59294  Sterimol/L: 12.1837 
 
 Surface and Volume Properties
  Accessible surface: 466.934  Positive charged surface: 314.161  Negative charged surface: 152.773  Volume: 232
  Hydrophobic surface: 360.459  Hydrophilic surface: 106.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.