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


ASINEX-ZINC04887912

 MMsINC code: MMs00394670
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)Cc1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C24H28N2O/c27-24(15-14-19-8-3-1-4-9-19)25-21-16-22-12-7-13-23(17-21)26(22)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23H,7,12-13,16-18H2,(H,25,27)/b15-14+/t21-,22-,23+

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)=75.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -5.00915  SlogP: 4.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544346  Sterimol/B1: 2.30435  Sterimol/B2: 3.79488  Sterimol/B3: 4.14705
  Sterimol/B4: 8.2956  Sterimol/L: 19.7529 
 
 Surface and Volume Properties
  Accessible surface: 654.092  Positive charged surface: 406.45  Negative charged surface: 247.642  Volume: 376.25
  Hydrophobic surface: 607.55  Hydrophilic surface: 46.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394671
ASINEX-ZINC04887912