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


ASINEX-ZINC05003107

 MMsINC code: MMs00432574
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C(NC(CC(=O)N\N=C(\C)/c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N3O2/c1-18(19-11-5-2-6-12-19)26-27-23(28)17-22(20-13-7-3-8-14-20)25-24(29)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3,(H,25,29)(H,27,28)/b26-18+/t22-/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)=112.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.6667  SlogP: 4.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731541  Sterimol/B1: 2.89602  Sterimol/B2: 3.68198  Sterimol/B3: 4.94762
  Sterimol/B4: 9.60874  Sterimol/L: 17.7504 
 
 Surface and Volume Properties
  Accessible surface: 703.345  Positive charged surface: 387.497  Negative charged surface: 315.849  Volume: 387.875
  Hydrophobic surface: 630.155  Hydrophilic surface: 73.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.