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


CHEMSTAR-ZINC04106996

 MMsINC code: MMs01102818
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C/1N(Cc2ccccc2)C(=O)N\C\1=C/c1cc(n(c1C)-c1ccccc1CC)C
InChI:   InChI=1/C25H25N3O2/c1-4-20-12-8-9-13-23(20)28-17(2)14-21(18(28)3)15-22-24(29)27(25(30)26-22)16-19-10-6-5-7-11-19/h5-15H,4,16H2,1-3H3,(H,26,30)/b22-15-

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)=93.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.60522  SlogP: 5.01581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834387  Sterimol/B1: 2.41384  Sterimol/B2: 3.02948  Sterimol/B3: 5.29699
  Sterimol/B4: 6.27404  Sterimol/L: 18.8672 
 
 Surface and Volume Properties
  Accessible surface: 672.266  Positive charged surface: 397.379  Negative charged surface: 274.886  Volume: 402.25
  Hydrophobic surface: 560.501  Hydrophilic surface: 111.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.