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


PUBCHEM-ZINC05625445

 MMsINC code: MMs03328050
Type: Neutral
Formula: C24H30N4O2
SMILES:   O(CC)c1ccc(NC(=O)CN2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)cc1
InChI:   InChI=1/C24H30N4O2/c1-4-30-20-7-5-19(6-8-20)25-23(29)15-28-11-9-18(10-12-28)24-26-21-13-16(2)17(3)14-22(21)27-24/h5-8,13-14,18H,4,9-12,15H2,1-3H3,(H,25,29)(H,26,27)

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)=106.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -5.31812  SlogP: 4.39654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020411  Sterimol/B1: 2.53139  Sterimol/B2: 2.69274  Sterimol/B3: 3.66818
  Sterimol/B4: 8.11037  Sterimol/L: 23.8093 
 
 Surface and Volume Properties
  Accessible surface: 750.486  Positive charged surface: 523.825  Negative charged surface: 226.661  Volume: 410.375
  Hydrophobic surface: 643.388  Hydrophilic surface: 107.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03328051
PUBCHEM-ZINC05625445