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


NCID-ZINC01695919

 MMsINC code: MMs02326755
Type: Neutral
Formula: C24H24N6O2
SMILES:   O=C(NCCCCCCNC(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
InChI:   InChI=1/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16H,1-2,7-8,13-14H2,(H,25,31)(H,26,32)

Download   format file 
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)=122.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.496 g/mol  logS: -3.1828  SlogP: 3.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00340447  Sterimol/B1: 2.37502  Sterimol/B2: 2.3758  Sterimol/B3: 3.5521
  Sterimol/B4: 6.01414  Sterimol/L: 26.7058 
 
 Surface and Volume Properties
  Accessible surface: 767.392  Positive charged surface: 510.827  Negative charged surface: 256.565  Volume: 412.125
  Hydrophobic surface: 593.077  Hydrophilic surface: 174.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.