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


ASINEX-ZINC01359099

 MMsINC code: MMs00245398
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C1CCCCC1
InChI:   InChI=1/C23H25N3O3/c1-29-18-11-7-8-16(14-18)23(28)26(17-9-3-2-4-10-17)15-21-24-20-13-6-5-12-19(20)22(27)25-21/h5-8,11-14,17H,2-4,9-10,15H2,1H3,(H,24,25,27)

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)=294.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.54745  SlogP: 3.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313331  Sterimol/B1: 2.4561  Sterimol/B2: 4.46847  Sterimol/B3: 5.11408
  Sterimol/B4: 10.511  Sterimol/L: 13.1434 
 
 Surface and Volume Properties
  Accessible surface: 609.102  Positive charged surface: 409.782  Negative charged surface: 199.32  Volume: 372.375
  Hydrophobic surface: 487.316  Hydrophilic surface: 121.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.