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


NCID-ZINC01675458

 MMsINC code: MMs02310801
Type: Tautomer
Formula: C12H17N
SMILES:   N1CCC(CC1c1ccccc1)C
InChI:   InChI=1/C12H17N/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/t10-,12+/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)=28.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.39475  SlogP: 2.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155758  Sterimol/B1: 2.5259  Sterimol/B2: 2.64034  Sterimol/B3: 4.2444
  Sterimol/B4: 5.72562  Sterimol/L: 12.3373 
 
 Surface and Volume Properties
  Accessible surface: 399.149  Positive charged surface: 276.631  Negative charged surface: 122.518  Volume: 197.375
  Hydrophobic surface: 361.856  Hydrophilic surface: 37.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02310800
NCID-ZINC01675458