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


PUBCHEM-ZINC00321438

 MMsINC code: MMs02653463
Type: Neutral
Formula: C12H19ClN2O
SMILES:   ClC(C(=O)N(Cc1n(ccc1)C)CCC)C
InChI:   InChI=1/C12H19ClN2O/c1-4-7-15(12(16)10(2)13)9-11-6-5-8-14(11)3/h5-6,8,10H,4,7,9H2,1-3H3/t10-/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)=33.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.75 g/mol  logS: -1.53664  SlogP: 3.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166199  Sterimol/B1: 2.22757  Sterimol/B2: 2.86674  Sterimol/B3: 4.09489
  Sterimol/B4: 7.93523  Sterimol/L: 11.6944 
 
 Surface and Volume Properties
  Accessible surface: 466.232  Positive charged surface: 284.584  Negative charged surface: 181.649  Volume: 245.25
  Hydrophobic surface: 317.088  Hydrophilic surface: 149.144
 
 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.