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


CHEMBLOCK-ZINC04624201

 MMsINC code: MMs00564312
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C(C(=O)N(CC)CC)c1c2c(n(c1)CC(=O)NCCc1ccccc1)cccc2
InChI:   InChI=1/C24H27N3O3/c1-3-26(4-2)24(30)23(29)20-16-27(21-13-9-8-12-19(20)21)17-22(28)25-15-14-18-10-6-5-7-11-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,25,28)

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)=102.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.59664  SlogP: 3.31767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696436  Sterimol/B1: 2.54246  Sterimol/B2: 2.74507  Sterimol/B3: 5.77085
  Sterimol/B4: 10.3103  Sterimol/L: 19.3428 
 
 Surface and Volume Properties
  Accessible surface: 727.824  Positive charged surface: 466.058  Negative charged surface: 255.906  Volume: 407.25
  Hydrophobic surface: 597.76  Hydrophilic surface: 130.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.