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


CHEMDIV-ZINC04928689

 MMsINC code: MMs00969079
Type: Neutral
Formula: C25H19N3O3
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C25H19N3O3/c1-15-7-9-16(10-8-15)21-20-22(27-26-21)24(29)28(23(20)17-5-3-2-4-6-17)19-13-11-18(12-14-19)25(30)31/h2-14,23H,1H3,(H,26,27)(H,30,31)/t23-/m1/s1

Download   format file 
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)=136.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.56664  SlogP: 4.92862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891265  Sterimol/B1: 2.32135  Sterimol/B2: 3.59589  Sterimol/B3: 6.10444
  Sterimol/B4: 7.51037  Sterimol/L: 18.0359 
 
 Surface and Volume Properties
  Accessible surface: 645.023  Positive charged surface: 356.27  Negative charged surface: 288.753  Volume: 381.625
  Hydrophobic surface: 444.634  Hydrophilic surface: 200.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00969080
CHEMDIV-ZINC04928689