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


NIH-ZINC01104301

 MMsINC code: MMs02522867
Type: Neutral
Formula: C24H26N4O2
SMILES:   OC(Cn1c2c(nc1C)cccc2)Cn1c/2c(CCC\C\2=N\O)c2cc(ccc12)C
InChI:   InChI=1/C24H26N4O2/c1-15-10-11-22-19(12-15)18-6-5-8-21(26-30)24(18)28(22)14-17(29)13-27-16(2)25-20-7-3-4-9-23(20)27/h3-4,7,9-12,17,29-30H,5-6,8,13-14H2,1-2H3/b26-21+/t17-/m0/s1

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)=87.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.48112  SlogP: 4.71631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832549  Sterimol/B1: 2.32571  Sterimol/B2: 3.27644  Sterimol/B3: 4.14499
  Sterimol/B4: 10.9966  Sterimol/L: 15.0766 
 
 Surface and Volume Properties
  Accessible surface: 663.639  Positive charged surface: 419.605  Negative charged surface: 238.405  Volume: 394.625
  Hydrophobic surface: 567.157  Hydrophilic surface: 96.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02522868
NIH-ZINC01104301