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


IBS-ZINC06623705

 MMsINC code: MMs01957571
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(CCN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O)c1ccccc1C
InChI:   InChI=1/C26H24N2O3/c1-17-9-3-8-14-23(17)31-16-15-28-22-13-7-5-11-20(22)26(30,25(28)29)24-18(2)27-21-12-6-4-10-19(21)24/h3-14,27,30H,15-16H2,1-2H3/t26-/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)=130.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.77722  SlogP: 4.75774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248944  Sterimol/B1: 3.37186  Sterimol/B2: 3.40762  Sterimol/B3: 5.20054
  Sterimol/B4: 9.89052  Sterimol/L: 13.8164 
 
 Surface and Volume Properties
  Accessible surface: 638.819  Positive charged surface: 391.042  Negative charged surface: 244.772  Volume: 400.375
  Hydrophobic surface: 568.136  Hydrophilic surface: 70.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.