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


IBS-ZINC05206416

 MMsINC code: MMs01930027
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H25N3O3/c1-16(28)18-10-12-20(13-11-18)26-23(29)19-8-6-17(7-9-19)14-27-15-25-22-5-3-2-4-21(22)24(27)30/h2-5,10-13,15,17,19H,6-9,14H2,1H3,(H,26,29)/t17-,19+

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)=91.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.07917  SlogP: 4.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785561  Sterimol/B1: 2.37669  Sterimol/B2: 3.32127  Sterimol/B3: 5.60496
  Sterimol/B4: 7.40325  Sterimol/L: 20.0718 
 
 Surface and Volume Properties
  Accessible surface: 674.614  Positive charged surface: 423.455  Negative charged surface: 251.159  Volume: 387.5
  Hydrophobic surface: 553.516  Hydrophilic surface: 121.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.