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


AURORAFEINCHEMIE-ZINC06383038

 MMsINC code: MMs00476902
Type: Neutral
Formula: C28H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccccc1-c1ccccc1
InChI:   InChI=1/C28H23N3O/c32-28(23-16-8-7-15-22(23)21-13-5-2-6-14-21)31-26(19-20-11-3-1-4-12-20)27-29-24-17-9-10-18-25(24)30-27/h1-18,26H,19H2,(H,29,30)(H,31,32)/t26-/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)=113.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.80618  SlogP: 6.03917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335691  Sterimol/B1: 2.097  Sterimol/B2: 5.09561  Sterimol/B3: 6.47222
  Sterimol/B4: 11.7556  Sterimol/L: 14.875 
 
 Surface and Volume Properties
  Accessible surface: 717.593  Positive charged surface: 397.831  Negative charged surface: 317.859  Volume: 417.5
  Hydrophobic surface: 682.7  Hydrophilic surface: 34.893
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.