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


CHEMDIV-ZINC04570836

 MMsINC code: MMs00938010
Type: Ionized
Formula: C22H35N2O+
SMILES:   O=C(NC1CCCCC1)C([NH+]1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H34N2O/c1-16-9-11-19(12-10-16)21(24-14-17(2)13-18(3)15-24)22(25)23-20-7-5-4-6-8-20/h9-12,17-18,20-21H,4-8,13-15H2,1-3H3,(H,23,25)/p+1/t17-,18+,21-/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)=54.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.535 g/mol  logS: -4.50726  SlogP: 3.14132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774178  Sterimol/B1: 2.06698  Sterimol/B2: 3.45381  Sterimol/B3: 4.05853
  Sterimol/B4: 12.5909  Sterimol/L: 16.3027 
 
 Surface and Volume Properties
  Accessible surface: 666.573  Positive charged surface: 507.09  Negative charged surface: 159.483  Volume: 383
  Hydrophobic surface: 596.271  Hydrophilic surface: 70.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00938009
CHEMDIV-ZINC04570836