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


APOLLO-ZINC00968182

 MMsINC code: MMs00048949
Type: Neutral
Formula: C13H17N
SMILES:   N#CC(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3/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)=40.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -4.01863  SlogP: 3.51215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913992  Sterimol/B1: 2.43335  Sterimol/B2: 3.48802  Sterimol/B3: 3.6436
  Sterimol/B4: 5.35118  Sterimol/L: 13.3696 
 
 Surface and Volume Properties
  Accessible surface: 431.179  Positive charged surface: 268.446  Negative charged surface: 162.733  Volume: 217
  Hydrophobic surface: 302.408  Hydrophilic surface: 128.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.