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


ENAMINE-ZINC05951006

 MMsINC code: MMs01648495
Type: Neutral
Formula: C26H31NO4
SMILES:   O(C)c1ccc(cc1)C(OCC(O)CNC(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H31NO4/c1-19(20-7-5-4-6-8-20)27-17-23(28)18-31-26(21-9-13-24(29-2)14-10-21)22-11-15-25(30-3)16-12-22/h4-16,19,23,26-28H,17-18H2,1-3H3/t19-,23-/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)=121.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -5.02925  SlogP: 4.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857429  Sterimol/B1: 4.26387  Sterimol/B2: 4.34199  Sterimol/B3: 5.70987
  Sterimol/B4: 8.88692  Sterimol/L: 19.0898 
 
 Surface and Volume Properties
  Accessible surface: 782.606  Positive charged surface: 541.246  Negative charged surface: 241.36  Volume: 434
  Hydrophobic surface: 692.532  Hydrophilic surface: 90.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01648496
ENAMINE-ZINC05951006