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


PUBCHEM-ZINC03716959

 MMsINC code: MMs03055760
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(N1CCCNCC1)c1ccccc1C
InChI:   InChI=1/C27H32N2O2/c1-21-9-6-7-12-24(21)27(29-17-8-15-28-16-18-29)23-13-14-25(26(19-23)30-2)31-20-22-10-4-3-5-11-22/h3-7,9-14,19,27-28H,8,15-18,20H2,1-2H3/t27-/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)=152.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.48436  SlogP: 5.32922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159128  Sterimol/B1: 2.90026  Sterimol/B2: 4.57204  Sterimol/B3: 6.36323
  Sterimol/B4: 9.60544  Sterimol/L: 18.2179 
 
 Surface and Volume Properties
  Accessible surface: 717.407  Positive charged surface: 514.349  Negative charged surface: 203.057  Volume: 433.25
  Hydrophobic surface: 679.835  Hydrophilic surface: 37.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03055761
PUBCHEM-ZINC03716959