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


ENAMINE-ZINC05173804

 MMsINC code: MMs01595035
Type: Neutral
Formula: C14H17ClN2O
SMILES:   ClCC1=NOC2(N(c3c(cccc3)C2(C)C)C)C1
InChI:   InChI=1/C14H17ClN2O/c1-13(2)11-6-4-5-7-12(11)17(3)14(13)8-10(9-15)16-18-14/h4-7H,8-9H2,1-3H3/t14-/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)=154.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.756 g/mol  logS: -3.3106  SlogP: 3.1254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166145  Sterimol/B1: 2.15821  Sterimol/B2: 3.26083  Sterimol/B3: 4.38366
  Sterimol/B4: 6.75982  Sterimol/L: 13.8889 
 
 Surface and Volume Properties
  Accessible surface: 460.396  Positive charged surface: 258.137  Negative charged surface: 202.259  Volume: 249.625
  Hydrophobic surface: 323.101  Hydrophilic surface: 137.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.