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


AURORAFEINCHEMIE-ZINC06537719

 MMsINC code: MMs00477012
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)Cc1ccccc1
InChI:   InChI=1/C23H21N3O/c27-22(16-18-11-5-2-6-12-18)24-21(15-17-9-3-1-4-10-17)23-25-19-13-7-8-14-20(19)26-23/h1-14,21H,15-16H2,(H,24,27)(H,25,26)/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)=89.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.44127  SlogP: 4.30104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624477  Sterimol/B1: 2.51207  Sterimol/B2: 3.51495  Sterimol/B3: 3.81267
  Sterimol/B4: 7.70179  Sterimol/L: 17.8092 
 
 Surface and Volume Properties
  Accessible surface: 608.224  Positive charged surface: 367.568  Negative charged surface: 240.657  Volume: 357.875
  Hydrophobic surface: 555.586  Hydrophilic surface: 52.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.