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


ANALYTICONDISCOVERY-ZINC08297042

MMsINC code: MMs00039686

Type: Neutral
Formula: C26H31N3O3
SMILES:   O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1CC(NC(=O)CC(C)(C)C)C2
InChI:   InChI=1/C26H31N3O3/c1-15-7-6-8-19(16(15)2)17-9-10-21-20(11-17)25(32)29-14-18(12-22(29)24(31)28-21)27-23(30)13-26(3,4)5/h6-11,18,22H,12-14H2,1-5H3,(H,27,30)(H,28,31)/t18-,22-/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)=149.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.552 g/mol  logS: -7.42814  SlogP: 4.05804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342281  Sterimol/B1: 2.83631  Sterimol/B2: 3.72169  Sterimol/B3: 4.40603
  Sterimol/B4: 7.34059  Sterimol/L: 21.6381 
 
 Surface and Volume Properties
  Accessible surface: 732.025  Positive charged surface: 477.671  Negative charged surface: 252.291  Volume: 430
  Hydrophobic surface: 558.695  Hydrophilic surface: 173.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.