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


CHEMBRIDGE-ZINC04986908

 MMsINC code: MMs00820182
Type: Ionized
Formula: C15H24NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]C1CC(CC1)C
InChI:   InChI=1/C15H23NO/c1-12-3-6-14(11-12)16-10-9-13-4-7-15(17-2)8-5-13/h4-5,7-8,12,14,16H,3,6,9-11H2,1-2H3/p+1/t12-,14-/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)=48.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.68398  SlogP: 1.98967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455841  Sterimol/B1: 2.79049  Sterimol/B2: 3.8013  Sterimol/B3: 3.91358
  Sterimol/B4: 4.13196  Sterimol/L: 17.4642 
 
 Surface and Volume Properties
  Accessible surface: 521.556  Positive charged surface: 404.883  Negative charged surface: 116.673  Volume: 263.5
  Hydrophobic surface: 470.201  Hydrophilic surface: 51.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00820181
CHEMBRIDGE-ZINC04986908