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


PUBCHEM-ZINC05139361

 MMsINC code: MMs03211364
Type: Ionized
Formula: C24H26N3O+
SMILES:   Oc1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1C[NH+](CC)CC
InChI:   InChI=1/C24H25N3O/c1-3-27(4-2)16-19-13-20(9-10-24(19)28)26-22-11-12-25-23-15-18-8-6-5-7-17(18)14-21(22)23/h5-15,28H,3-4,16H2,1-2H3,(H,25,26)/p+1

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)=75.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.492 g/mol  logS: -5.61115  SlogP: 4.5283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121007  Sterimol/B1: 3.90466  Sterimol/B2: 4.66991  Sterimol/B3: 5.85102
  Sterimol/B4: 6.08318  Sterimol/L: 19.244 
 
 Surface and Volume Properties
  Accessible surface: 670.166  Positive charged surface: 445.7  Negative charged surface: 208.808  Volume: 387.125
  Hydrophobic surface: 554.305  Hydrophilic surface: 115.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03211363
PUBCHEM-ZINC05139361