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


PUBCHEM-ZINC03705431

 MMsINC code: MMs03051223
Type: Neutral
Formula: C12H19NO
SMILES:   O(C)c1c(C)c(C)c(cc1C)C(N)C
InChI:   InChI=1/C12H19NO/c1-7-6-11(10(4)13)8(2)9(3)12(7)14-5/h6,10H,13H2,1-5H3/t10-/m0/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)=62.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.22225  SlogP: 2.73566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885996  Sterimol/B1: 2.25517  Sterimol/B2: 2.59638  Sterimol/B3: 3.45901
  Sterimol/B4: 7.22745  Sterimol/L: 12.2648 
 
 Surface and Volume Properties
  Accessible surface: 414.972  Positive charged surface: 291.092  Negative charged surface: 123.88  Volume: 215.75
  Hydrophobic surface: 335.365  Hydrophilic surface: 79.607
 
 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


MMs03051224
PUBCHEM-ZINC03705431