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


PUBCHEM-ZINC05701758

 MMsINC code: MMs03353631
Type: Neutral
Formula: C18H25N4O2+
SMILES:   O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)CC)cc1
InChI:   InChI=1/C18H24N4O2/c1-2-18(23)19-13-5-6-16-15(10-13)20-17-12-21(7-8-22(16)17)11-14-4-3-9-24-14/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,19,23)/p+1/t14-/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)=104.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -2.63255  SlogP: 2.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364588  Sterimol/B1: 2.0081  Sterimol/B2: 3.62356  Sterimol/B3: 3.89218
  Sterimol/B4: 7.38549  Sterimol/L: 19.0889 
 
 Surface and Volume Properties
  Accessible surface: 613.038  Positive charged surface: 490.51  Negative charged surface: 122.528  Volume: 325.375
  Hydrophobic surface: 476.285  Hydrophilic surface: 136.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules: no related molecules available.