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


PUBCHEM-ZINC00600357

 MMsINC code: MMs02711458
Type: Ionized
Formula: C24H34N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/p+1/t22-/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)=102.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -4.97791  SlogP: 2.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231291  Sterimol/B1: 3.29125  Sterimol/B2: 3.43457  Sterimol/B3: 4.10191
  Sterimol/B4: 4.84334  Sterimol/L: 24.7812 
 
 Surface and Volume Properties
  Accessible surface: 737.499  Positive charged surface: 580.667  Negative charged surface: 156.832  Volume: 417.75
  Hydrophobic surface: 660.876  Hydrophilic surface: 76.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02711457
PUBCHEM-ZINC00600357