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


PUBCHEM-ZINC03613935

 MMsINC code: MMs03022541
Type: Ionized
Formula: C19H24NO2+
SMILES:   O(c1ccccc1OC(C[NH+]1CCCC1)C)c1ccccc1
InChI:   InChI=1/C19H23NO2/c1-16(15-20-13-7-8-14-20)21-18-11-5-6-12-19(18)22-17-9-3-2-4-10-17/h2-6,9-12,16H,7-8,13-15H2,1H3/p+1/t16-/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)=72.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -3.97106  SlogP: 2.9249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269219  Sterimol/B1: 2.53318  Sterimol/B2: 4.40522  Sterimol/B3: 6.07095
  Sterimol/B4: 7.90136  Sterimol/L: 13.2119 
 
 Surface and Volume Properties
  Accessible surface: 553.774  Positive charged surface: 372.041  Negative charged surface: 181.732  Volume: 316.75
  Hydrophobic surface: 513.404  Hydrophilic surface: 40.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03022540
PUBCHEM-ZINC03613935