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


AURORAFEINCHEMIE-ZINC06780133

 MMsINC code: MMs00481804
Type: Neutral
Formula: C14H21NO
SMILES:   O(C)c1cc(ccc1)CC1CCCCC1N
InChI:   InChI=1/C14H21NO/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15/h4-5,7,10,12,14H,2-3,6,8-9,15H2,1H3/t12-,14-/m1/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)=46.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.50735  SlogP: 2.75517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108355  Sterimol/B1: 2.71606  Sterimol/B2: 3.41443  Sterimol/B3: 3.80465
  Sterimol/B4: 5.77336  Sterimol/L: 13.4364 
 
 Surface and Volume Properties
  Accessible surface: 457.019  Positive charged surface: 346.914  Negative charged surface: 110.105  Volume: 237
  Hydrophobic surface: 404.748  Hydrophilic surface: 52.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00481805
AURORAFEINCHEMIE-ZINC06780133