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


CHEMBRIDGE-ZINC00850332

 MMsINC code: MMs00644778
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1CCN(CC1)c1cc(Nc2ccccc2C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C25H21N3O3/c1-15-6-2-5-9-18(15)26-19-14-20(28-10-12-30-13-11-28)23-22-21(19)24(29)16-7-3-4-8-17(16)25(22)31-27-23/h2-9,14,26H,10-13H2,1H3

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)=246.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.70008  SlogP: 4.92782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981483  Sterimol/B1: 2.46333  Sterimol/B2: 2.57637  Sterimol/B3: 5.12617
  Sterimol/B4: 10.4019  Sterimol/L: 15.3436 
 
 Surface and Volume Properties
  Accessible surface: 642.134  Positive charged surface: 408.189  Negative charged surface: 228.541  Volume: 383.375
  Hydrophobic surface: 555.946  Hydrophilic surface: 86.188
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.