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


ASINEX-ZINC00629073

 MMsINC code: MMs00143125
Type: Neutral
Formula: C25H28N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C25H28N6O2/c1-28-22-21(23(32)27-25(28)33)31(14-8-11-19-9-4-2-5-10-19)24(26-22)30-17-15-29(16-18-30)20-12-6-3-7-13-20/h2-7,9-10,12-13H,8,11,14-18H2,1H3,(H,27,32,33)

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)=138.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.539 g/mol  logS: -5.2252  SlogP: 3.40847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110883  Sterimol/B1: 2.42683  Sterimol/B2: 2.5483  Sterimol/B3: 5.1984
  Sterimol/B4: 13.1506  Sterimol/L: 16.7674 
 
 Surface and Volume Properties
  Accessible surface: 738.995  Positive charged surface: 503.749  Negative charged surface: 235.247  Volume: 428
  Hydrophobic surface: 590.461  Hydrophilic surface: 148.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.