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


NCID-ZINC01578257

 MMsINC code: MMs02236343
Type: Neutral
Formula: C27H24NO4+
SMILES:   O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(c1c(c3)c(OC)c(OC)cc1)Cc1ccccc1
InChI:   InChI=1/C27H24NO4/c1-29-23-9-8-19-21(12-17-6-4-3-5-7-17)26-20-14-25-24(31-16-32-25)13-18(20)10-11-28(26)15-22(19)27(23)30-2/h3-9,13-15H,10-12,16H2,1-2H3/q+1

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)=170.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.492 g/mol  logS: -6.31208  SlogP: 4.95344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155919  Sterimol/B1: 3.26826  Sterimol/B2: 5.28027  Sterimol/B3: 5.85381
  Sterimol/B4: 6.29063  Sterimol/L: 17.5117 
 
 Surface and Volume Properties
  Accessible surface: 669.213  Positive charged surface: 485.549  Negative charged surface: 173.657  Volume: 408
  Hydrophobic surface: 579.034  Hydrophilic surface: 90.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.