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


CHEMBRIDGE-ZINC01054144

 MMsINC code: MMs00653959
Type: Neutral
Formula: C27H25N3O2
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1c(n(nc1C)Cc1ccccc1C)C
InChI:   InChI=1/C27H25N3O2/c1-17-10-4-5-11-20(17)16-30-19(3)26(18(2)29-30)28-27(31)25-21-12-6-8-14-23(21)32-24-15-9-7-13-22(24)25/h4-15,25H,16H2,1-3H3,(H,28,31)

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)=143.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.8064  SlogP: 5.99936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805331  Sterimol/B1: 3.2172  Sterimol/B2: 3.54218  Sterimol/B3: 4.25472
  Sterimol/B4: 8.73748  Sterimol/L: 17.6119 
 
 Surface and Volume Properties
  Accessible surface: 696.297  Positive charged surface: 407.523  Negative charged surface: 288.774  Volume: 419.5
  Hydrophobic surface: 652.28  Hydrophilic surface: 44.017
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.