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


ASINEX-ZINC01370912

 MMsINC code: MMs00250225
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(Nc1cccc(C)c1C)CN1CCN(CC1)c1nc2c(n1CC)cccc2
InChI:   InChI=1/C23H29N5O/c1-4-28-21-11-6-5-9-20(21)25-23(28)27-14-12-26(13-15-27)16-22(29)24-19-10-7-8-17(2)18(19)3/h5-11H,4,12-16H2,1-3H3,(H,24,29)

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)=171.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -5.2325  SlogP: 3.70014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384768  Sterimol/B1: 2.31877  Sterimol/B2: 2.87111  Sterimol/B3: 4.61489
  Sterimol/B4: 7.59895  Sterimol/L: 20.8741 
 
 Surface and Volume Properties
  Accessible surface: 688.695  Positive charged surface: 476.133  Negative charged surface: 212.562  Volume: 398.25
  Hydrophobic surface: 603.359  Hydrophilic surface: 85.336
 
 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


MMs00250226
ASINEX-ZINC01370912