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


AURORAFEINCHEMIE-ZINC06161320

 MMsINC code: MMs00476768
Type: Neutral
Formula: C23H18N4O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C#N
InChI:   InChI=1/C23H18N4O/c24-15-17-10-12-18(13-11-17)23(28)27-21(14-16-6-2-1-3-7-16)22-25-19-8-4-5-9-20(19)26-22/h1-13,21H,14H2,(H,25,26)(H,27,28)/t21-/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)=93.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -5.73073  SlogP: 4.24385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423781  Sterimol/B1: 2.90062  Sterimol/B2: 3.06468  Sterimol/B3: 3.34066
  Sterimol/B4: 10.8786  Sterimol/L: 16.9491 
 
 Surface and Volume Properties
  Accessible surface: 628.6  Positive charged surface: 347.379  Negative charged surface: 281.221  Volume: 359.875
  Hydrophobic surface: 502.028  Hydrophilic surface: 126.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.