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


NCID-ZINC01607984

 MMsINC code: MMs02259565
Type: Neutral
Formula: C27H38N6O2
SMILES:   Oc1ccc(Nc2nc(nc(c2)C)Nc2cc(CN(CC)CC)c(O)cc2)cc1CN(CC)CC
InChI:   InChI=1/C27H38N6O2/c1-6-32(7-2)17-20-15-22(10-12-24(20)34)29-26-14-19(5)28-27(31-26)30-23-11-13-25(35)21(16-23)18-33(8-3)9-4/h10-16,34-35H,6-9,17-18H2,1-5H3,(H2,28,29,30,31)

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)=96.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.641 g/mol  logS: -5.08261  SlogP: 5.89982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282824  Sterimol/B1: 2.59615  Sterimol/B2: 4.52392  Sterimol/B3: 4.91677
  Sterimol/B4: 5.87899  Sterimol/L: 23.6117 
 
 Surface and Volume Properties
  Accessible surface: 807.133  Positive charged surface: 570.2  Negative charged surface: 236.933  Volume: 492.125
  Hydrophobic surface: 578.431  Hydrophilic surface: 228.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02259566
NCID-ZINC01607984