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


CHEMDIV-ZINC04569250

 MMsINC code: MMs00937963
Type: Ionized
Formula: C20H31N2O+
SMILES:   O=C(NC1CCCC1)C([NH+]1CC(CCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H30N2O/c1-15-9-11-17(12-10-15)19(22-13-5-6-16(2)14-22)20(23)21-18-7-3-4-8-18/h9-12,16,18-19H,3-8,13-14H2,1-2H3,(H,21,23)/p+1/t16-,19-/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)=54.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.481 g/mol  logS: -3.79027  SlogP: 2.50522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111385  Sterimol/B1: 2.07953  Sterimol/B2: 3.54748  Sterimol/B3: 3.85203
  Sterimol/B4: 11.4936  Sterimol/L: 15.0308 
 
 Surface and Volume Properties
  Accessible surface: 620.498  Positive charged surface: 461.067  Negative charged surface: 159.431  Volume: 346.25
  Hydrophobic surface: 572.213  Hydrophilic surface: 48.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00937962
CHEMDIV-ZINC04569250