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


ASINEX-ZINC00295112

 MMsINC code: MMs00111799
Type: Neutral
Formula: C12H19NO
SMILES:   O(CC(NCc1ccc(cc1)C)C)C
InChI:   InChI=1/C12H19NO/c1-10-4-6-12(7-5-10)8-13-11(2)9-14-3/h4-7,11,13H,8-9H2,1-3H3/t11-/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)=38.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.06915  SlogP: 2.38592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102841  Sterimol/B1: 3.00204  Sterimol/B2: 3.45628  Sterimol/B3: 4.2209
  Sterimol/B4: 4.98067  Sterimol/L: 14.3251 
 
 Surface and Volume Properties
  Accessible surface: 463.121  Positive charged surface: 343.598  Negative charged surface: 119.523  Volume: 218.75
  Hydrophobic surface: 425.18  Hydrophilic surface: 37.941
 
 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


MMs00111800
ASINEX-ZINC00295112