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


PUBCHEM-ZINC03705469

 MMsINC code: MMs03051279
Type: Neutral
Formula: C12H19NO
SMILES:   O(C)c1ccc(cc1C(C)C)C(N)C
InChI:   InChI=1/C12H19NO/c1-8(2)11-7-10(9(3)13)5-6-12(11)14-4/h5-9H,13H2,1-4H3/t9-/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)=46.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.6183  SlogP: 2.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153436  Sterimol/B1: 2.2578  Sterimol/B2: 2.34297  Sterimol/B3: 4.89194
  Sterimol/B4: 7.03205  Sterimol/L: 10.9819 
 
 Surface and Volume Properties
  Accessible surface: 437.738  Positive charged surface: 328.845  Negative charged surface: 108.894  Volume: 218.5
  Hydrophobic surface: 319.823  Hydrophilic surface: 117.915
 
 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


MMs03051280
PUBCHEM-ZINC03705469