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


CHEMBRIDGE-ZINC01168827

 MMsINC code: MMs00678736
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1cc(ccc1O)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H21N3O3/c1-14-9-11-24-20(12-14)26-21(16-6-8-18(27)19(13-16)29-2)17-7-5-15-4-3-10-25-22(15)23(17)28/h3-13,21,27-28H,1-2H3,(H,24,26)/t21-/m1/s1

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)=124.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.1592  SlogP: 4.65502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233988  Sterimol/B1: 2.4741  Sterimol/B2: 4.9186  Sterimol/B3: 7.37189
  Sterimol/B4: 7.42545  Sterimol/L: 16.198 
 
 Surface and Volume Properties
  Accessible surface: 647.703  Positive charged surface: 443.586  Negative charged surface: 198.422  Volume: 370.125
  Hydrophobic surface: 510.883  Hydrophilic surface: 136.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.