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


ASINEX-ZINC04937041

 MMsINC code: MMs00405770
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C(C)c1cc(NC(=O)NCCCNc2nc3c(cc2C#N)c(cc(c3)C)C)ccc1
InChI:   InChI=1/C24H25N5O2/c1-15-10-16(2)21-13-19(14-25)23(29-22(21)11-15)26-8-5-9-27-24(31)28-20-7-4-6-18(12-20)17(3)30/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,26,29)(H2,27,28,31)

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)=76.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.7316  SlogP: 4.54962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115819  Sterimol/B1: 2.01819  Sterimol/B2: 2.55562  Sterimol/B3: 3.69987
  Sterimol/B4: 10.5432  Sterimol/L: 22.0587 
 
 Surface and Volume Properties
  Accessible surface: 757.784  Positive charged surface: 472.651  Negative charged surface: 280.304  Volume: 408.25
  Hydrophobic surface: 547.106  Hydrophilic surface: 210.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.