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


PUBCHEM-ZINC00903389

 MMsINC code: MMs02742412
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C(N1CCCC1)Cc1nc2c(n1CC(=O)Nc1cc(C)c(cc1)C)cccc2
InChI:   InChI=1/C23H26N4O2/c1-16-9-10-18(13-17(16)2)24-22(28)15-27-20-8-4-3-7-19(20)25-21(27)14-23(29)26-11-5-6-12-26/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,24,28)

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)=97.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -5.12867  SlogP: 3.72311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132951  Sterimol/B1: 2.40391  Sterimol/B2: 3.47585  Sterimol/B3: 5.34289
  Sterimol/B4: 9.93637  Sterimol/L: 15.9577 
 
 Surface and Volume Properties
  Accessible surface: 682.253  Positive charged surface: 461.861  Negative charged surface: 220.392  Volume: 389.625
  Hydrophobic surface: 615.544  Hydrophilic surface: 66.709
 
 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.