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


PUBCHEM-ZINC05824659

 MMsINC code: MMs03402064
Type: Ionized
Formula: C24H33N5O+2
SMILES:   O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CC[NH+](CC1)Cc1ccccc1)CC
InChI:   InChI=1/C24H31N5O/c1-3-24(30)25-20-9-10-22-21(17-20)26-23(27(22)2)11-12-28-13-15-29(16-14-28)18-19-7-5-4-6-8-19/h4-10,17H,3,11-16,18H2,1-2H3,(H,25,30)/p+2

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)=79.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -3.6404  SlogP: 1.90967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264778  Sterimol/B1: 2.57638  Sterimol/B2: 3.64642  Sterimol/B3: 3.84909
  Sterimol/B4: 6.90651  Sterimol/L: 24.2726 
 
 Surface and Volume Properties
  Accessible surface: 758.519  Positive charged surface: 570.542  Negative charged surface: 187.977  Volume: 429.125
  Hydrophobic surface: 609.517  Hydrophilic surface: 149.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03402063
PUBCHEM-ZINC05824659