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


IBS-ZINC01280224

 MMsINC code: MMs01765897
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1C=C(C2C(CN3C(C2)c2[nH]c4cc(OC)ccc4c2CC3)C1C)C(OC)=O
InChI:   InChI=1/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17+,20-/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)=95.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -3.30406  SlogP: 3.28287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407409  Sterimol/B1: 2.21706  Sterimol/B2: 4.11656  Sterimol/B3: 4.20097
  Sterimol/B4: 7.68283  Sterimol/L: 17.6242 
 
 Surface and Volume Properties
  Accessible surface: 616.921  Positive charged surface: 459.167  Negative charged surface: 152.798  Volume: 366.625
  Hydrophobic surface: 521.744  Hydrophilic surface: 95.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules


MMs01765898
IBS-ZINC01280224