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


ACDBLOCKS-ZINC03732330

 MMsINC code: MMs00001488
Type: Tautomer
Formula: C12H17N
SMILES:   N1CCCC1Cc1ccc(cc1)C
InChI:   InChI=1/C12H17N/c1-10-4-6-11(7-5-10)9-12-3-2-8-13-12/h4-7,12-13H,2-3,8-9H2,1H3/t12-/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)=35.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.21315  SlogP: 2.28949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785542  Sterimol/B1: 3.02505  Sterimol/B2: 3.34226  Sterimol/B3: 3.67775
  Sterimol/B4: 4.38634  Sterimol/L: 13.2432 
 
 Surface and Volume Properties
  Accessible surface: 412.092  Positive charged surface: 288.896  Negative charged surface: 123.196  Volume: 200.875
  Hydrophobic surface: 398.19  Hydrophilic surface: 13.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00001487
ACDBLOCKS-ZINC03732330