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


ASINEX-ZINC00818075

 MMsINC code: MMs00179620
Type: Neutral
Formula: C23H26N4O
SMILES:   O1CCN(CC1)c1ccc(cc1)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C
InChI:   InChI=1/C23H26N4O/c1-15-12-16(2)22-20(13-15)21-14-17(3)25-27(21)23(24-22)18-4-6-19(7-5-18)26-8-10-28-11-9-26/h4-7,12-14,23-24H,8-11H2,1-3H3/t23-/m0/s1

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)=230.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.87071  SlogP: 4.37986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207561  Sterimol/B1: 2.10917  Sterimol/B2: 2.40728  Sterimol/B3: 6.83838
  Sterimol/B4: 10.2241  Sterimol/L: 13.9688 
 
 Surface and Volume Properties
  Accessible surface: 649.642  Positive charged surface: 459.696  Negative charged surface: 189.947  Volume: 376.25
  Hydrophobic surface: 582.798  Hydrophilic surface: 66.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.