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


CHEMBRIDGE-ZINC03995671

 MMsINC code: MMs00758067
Type: Neutral
Formula: C13H22N2O
SMILES:   O=C(NC(C)C12CC3CC(C1)CC(C2)C3)N
InChI:   InChI=1/C13H22N2O/c1-8(15-12(14)16)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H3,14,15,16)/t8-,9-,10+,11-,13-/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)=15.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -3.75525  SlogP: 2.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236033  Sterimol/B1: 2.24837  Sterimol/B2: 3.66023  Sterimol/B3: 4.22109
  Sterimol/B4: 5.99378  Sterimol/L: 11.8452 
 
 Surface and Volume Properties
  Accessible surface: 415.188  Positive charged surface: 320.163  Negative charged surface: 95.0249  Volume: 226.625
  Hydrophobic surface: 284.802  Hydrophilic surface: 130.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.