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


ENAMINE-ZINC06378225

 MMsINC code: MMs01662594
Type: Ionized
Formula: C18H28NO+
SMILES:   OC(C[NH+]1CC2(CC(CC1C2)(C)C)C)c1ccccc1
InChI:   InChI=1/C18H27NO/c1-17(2)9-15-10-18(3,12-17)13-19(15)11-16(20)14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/p+1/t15-,16-,18-/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)=83.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.428 g/mol  logS: -3.4427  SlogP: 2.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144058  Sterimol/B1: 2.42426  Sterimol/B2: 3.54453  Sterimol/B3: 4.19224
  Sterimol/B4: 7.20035  Sterimol/L: 14.3498 
 
 Surface and Volume Properties
  Accessible surface: 528.417  Positive charged surface: 379.454  Negative charged surface: 148.963  Volume: 302.875
  Hydrophobic surface: 443.984  Hydrophilic surface: 84.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01662593
ENAMINE-ZINC06378225