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


ENAMINE-ZINC05210945

 MMsINC code: MMs01597403
Type: Neutral
Formula: C18H23N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(CC)C
InChI:   InChI=1/C18H23N3O3/c1-5-12(2)19-16(22)11-24-18(23)17-13(3)20-21(14(17)4)15-9-7-6-8-10-15/h6-10,12H,5,11H2,1-4H3,(H,19,22)/t12-/m0/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)=78.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.57606  SlogP: 2.56064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597495  Sterimol/B1: 2.03324  Sterimol/B2: 4.16084  Sterimol/B3: 4.23077
  Sterimol/B4: 8.09622  Sterimol/L: 18.4131 
 
 Surface and Volume Properties
  Accessible surface: 635.401  Positive charged surface: 387.567  Negative charged surface: 247.834  Volume: 330.5
  Hydrophobic surface: 503.74  Hydrophilic surface: 131.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.