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


PUBCHEM-ZINC04678939

 MMsINC code: MMs03154129
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNc1ncc(n1C)-c1ccc(OCC)cc1
InChI:   InChI=1/C26H27N3O2/c1-3-30-23-15-11-22(12-16-23)25-18-28-26(29(25)2)27-17-20-9-13-24(14-10-20)31-19-21-7-5-4-6-8-21/h4-16,18H,3,17,19H2,1-2H3,(H,27,28)

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)=98.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.64026  SlogP: 6.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158084  Sterimol/B1: 3.00297  Sterimol/B2: 3.595  Sterimol/B3: 4.35874
  Sterimol/B4: 5.96696  Sterimol/L: 26.6121 
 
 Surface and Volume Properties
  Accessible surface: 764.756  Positive charged surface: 507.594  Negative charged surface: 257.161  Volume: 419.375
  Hydrophobic surface: 683.577  Hydrophilic surface: 81.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.