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


PUBCHEM-ZINC04907601

 MMsINC code: MMs03182752
Type: Ionized
Formula: C15H24NO2+
SMILES:   O1C(C[NH+](CC1C)CCOc1ccc(cc1)C)C
InChI:   InChI=1/C15H23NO2/c1-12-4-6-15(7-5-12)17-9-8-16-10-13(2)18-14(3)11-16/h4-7,13-14H,8-11H2,1-3H3/p+1/t13-,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)=72.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.72858  SlogP: 1.06592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105706  Sterimol/B1: 3.47348  Sterimol/B2: 3.70632  Sterimol/B3: 4.30527
  Sterimol/B4: 5.32705  Sterimol/L: 15.607 
 
 Surface and Volume Properties
  Accessible surface: 520.229  Positive charged surface: 386.593  Negative charged surface: 133.637  Volume: 273.25
  Hydrophobic surface: 454.351  Hydrophilic surface: 65.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03182751
PUBCHEM-ZINC04907601