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


IBS-ZINC02395757

 MMsINC code: MMs01850219
Type: Neutral
Formula: C24H31N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3)CC
InChI:   InChI=1/C24H31N5O2/c1-2-31-16-8-14-26-24(30)20-21-23(28-19-12-7-6-11-18(19)27-21)29(22(20)25)15-13-17-9-4-3-5-10-17/h6-7,9,11-12H,2-5,8,10,13-16,25H2,1H3,(H,26,30)

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)=82.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -5.36365  SlogP: 4.48  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556641  Sterimol/B1: 2.25001  Sterimol/B2: 3.92411  Sterimol/B3: 6.4994
  Sterimol/B4: 10.9587  Sterimol/L: 21.0411 
 
 Surface and Volume Properties
  Accessible surface: 783.575  Positive charged surface: 564.367  Negative charged surface: 219.208  Volume: 424
  Hydrophobic surface: 620.148  Hydrophilic surface: 163.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.