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


IBS-ZINC04828410

 MMsINC code: MMs01899281
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C)C(C
)C
InChI:   InChI=1/C27H23N3O2/c1-17(2)29-24-11-7-5-8-20(24)22(27(29)32)16-25-28-23-10-6-4-9-21(23)26(31)30(25)19-14-12-18(3)13-15-19/h4-17H,1-3H3/b22-16+

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)=155.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.56591  SlogP: 5.52402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971077  Sterimol/B1: 2.20299  Sterimol/B2: 3.32497  Sterimol/B3: 4.27242
  Sterimol/B4: 12.3357  Sterimol/L: 14.5176 
 
 Surface and Volume Properties
  Accessible surface: 684.667  Positive charged surface: 393.674  Negative charged surface: 290.993  Volume: 413.25
  Hydrophobic surface: 581.746  Hydrophilic surface: 102.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.