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


PUBCHEM-ZINC03652621

 MMsINC code: MMs03034550
Type: Ionized
Formula: C19H24NO2+
SMILES:   O(C(=O)C(CCC)(c1ccccc1)c1ccccc1)CC[NH3+]
InChI:   InChI=1/C19H23NO2/c1-2-13-19(18(21)22-15-14-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-15,20H2,1H3/p+1

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)=65.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -4.36972  SlogP: 2.5579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.526614  Sterimol/B1: 2.24553  Sterimol/B2: 2.47743  Sterimol/B3: 7.43287
  Sterimol/B4: 9.38811  Sterimol/L: 12.6526 
 
 Surface and Volume Properties
  Accessible surface: 555.793  Positive charged surface: 399.328  Negative charged surface: 156.465  Volume: 314.25
  Hydrophobic surface: 464.517  Hydrophilic surface: 91.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03034549
PUBCHEM-ZINC03652621