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


PUBCHEM-ZINC00722100

 MMsINC code: MMs02733183
Type: Neutral
Formula: C24H28N4O
SMILES:   Oc1c(cccc1\C=N\c1nc2c(n1CCN1CCCCC1)cccc2)CC=C
InChI:   InChI=1/C24H28N4O/c1-2-9-19-10-8-11-20(23(19)29)18-25-24-26-21-12-4-5-13-22(21)28(24)17-16-27-14-6-3-7-15-27/h2,4-5,8,10-13,18,29H,1,3,6-7,9,14-17H2/b25-18+

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)=70.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.67332  SlogP: 4.97327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771723  Sterimol/B1: 2.54104  Sterimol/B2: 5.31546  Sterimol/B3: 6.73682
  Sterimol/B4: 7.442  Sterimol/L: 16.7177 
 
 Surface and Volume Properties
  Accessible surface: 685.961  Positive charged surface: 476.198  Negative charged surface: 209.762  Volume: 402.75
  Hydrophobic surface: 584.245  Hydrophilic surface: 101.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02733184
PUBCHEM-ZINC00722100