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


CHEMBRIDGE-ZINC04870043

 MMsINC code: MMs00807425
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1cc(NC(=O)c2ccccc2C)ccc1)-c1ccccc1C
InChI:   InChI=1/C23H19N3O2/c1-15-8-3-5-12-19(15)21(27)24-18-11-7-10-17(14-18)22-25-26-23(28-22)20-13-6-4-9-16(20)2/h3-14H,1-2H3,(H,24,27)

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)=127.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -8.9554  SlogP: 5.27274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131756  Sterimol/B1: 2.34794  Sterimol/B2: 2.4315  Sterimol/B3: 4.00344
  Sterimol/B4: 9.05529  Sterimol/L: 20.2619 
 
 Surface and Volume Properties
  Accessible surface: 653.906  Positive charged surface: 362.7  Negative charged surface: 291.206  Volume: 359.5
  Hydrophobic surface: 575.33  Hydrophilic surface: 78.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.