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


PUBCHEM-ZINC03696003

 MMsINC code: MMs03046040
Type: Ionized
Formula: C26H30NO3+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(OC)cc1CC
InChI:   InChI=1/C26H29NO3/c1-4-19-14-21(28-2)10-11-22(19)26-23-16-25(30-17-18-8-6-5-7-9-18)24(29-3)15-20(23)12-13-27-26/h5-11,14-16,26-27H,4,12-13,17H2,1-3H3/p+1/t26-/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)=105.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.53 g/mol  logS: -5.96094  SlogP: 4.41594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218974  Sterimol/B1: 2.51081  Sterimol/B2: 5.80937  Sterimol/B3: 8.20194
  Sterimol/B4: 8.22639  Sterimol/L: 14.7782 
 
 Surface and Volume Properties
  Accessible surface: 726.236  Positive charged surface: 535.55  Negative charged surface: 190.686  Volume: 422.75
  Hydrophobic surface: 654.327  Hydrophilic surface: 71.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03046039
PUBCHEM-ZINC03696003