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


ENAMINE-ZINC05602858

 MMsINC code: MMs01626580
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)C[NH+]1CC(CCC1)C
InChI:   InChI=1/C22H29NO2/c1-18-9-8-14-23(15-18)16-21(24)17-25-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-22,24H,8-9,14-17H2,1H3/p+1/t18-,21+/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)=68.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -3.89586  SlogP: 2.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116947  Sterimol/B1: 2.27821  Sterimol/B2: 5.90523  Sterimol/B3: 5.95858
  Sterimol/B4: 6.42866  Sterimol/L: 16.4733 
 
 Surface and Volume Properties
  Accessible surface: 655.448  Positive charged surface: 458.956  Negative charged surface: 196.492  Volume: 368.375
  Hydrophobic surface: 595.175  Hydrophilic surface: 60.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01626579
ENAMINE-ZINC05602858