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


PUBCHEM-ZINC06045548

 MMsINC code: MMs03512077
Type: Neutral
Formula: C23H21N3O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccncc1
InChI:   InChI=1/C23H21N3O/c1-2-4-16(5-3-1)15-27-18-6-7-21-20(14-18)19-10-13-25-22(23(19)26-21)17-8-11-24-12-9-17/h1-9,11-12,14,22,25-26H,10,13,15H2/t22-/m0/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)=89.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -4.08011  SlogP: 4.73887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592513  Sterimol/B1: 3.99482  Sterimol/B2: 4.01697  Sterimol/B3: 4.79831
  Sterimol/B4: 5.05587  Sterimol/L: 19.1071 
 
 Surface and Volume Properties
  Accessible surface: 638.556  Positive charged surface: 422.857  Negative charged surface: 210.019  Volume: 354.625
  Hydrophobic surface: 580.077  Hydrophilic surface: 58.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03512078
PUBCHEM-ZINC06045548