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


CHEMDIV-ZINC06819663

 MMsINC code: MMs01043176
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CCC)c2ccc(OCC)cc2)-c2cc(ccc12)C
InChI:   InChI=1/C24H27N3O3/c1-4-12-26(19-7-9-20(10-8-19)29-5-2)23(28)15-27-24-18(14-25-27)16-30-22-11-6-17(3)13-21(22)24/h6-11,13-14H,4-5,12,15-16H2,1-3H3

Download   format file 
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)=122.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.55382  SlogP: 5.12562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210079  Sterimol/B1: 2.17896  Sterimol/B2: 3.49408  Sterimol/B3: 6.73339
  Sterimol/B4: 9.41613  Sterimol/L: 17.6271 
 
 Surface and Volume Properties
  Accessible surface: 679.743  Positive charged surface: 462.587  Negative charged surface: 217.156  Volume: 402.5
  Hydrophobic surface: 560.947  Hydrophilic surface: 118.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.