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


ASINEX-ZINC01360239

 MMsINC code: MMs00246047
Type: Neutral
Formula: C23H25N3O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)c1ccccc1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25N3O2/c1-16(2)17-10-12-18(13-11-17)21-24-22(28-25-21)20-9-6-14-26(15-20)23(27)19-7-4-3-5-8-19/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3/t20-/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)=105.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -6.98454  SlogP: 4.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623347  Sterimol/B1: 2.4302  Sterimol/B2: 5.0734  Sterimol/B3: 5.09903
  Sterimol/B4: 7.14537  Sterimol/L: 18.0171 
 
 Surface and Volume Properties
  Accessible surface: 675.946  Positive charged surface: 420.877  Negative charged surface: 255.069  Volume: 375.125
  Hydrophobic surface: 558.972  Hydrophilic surface: 116.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.