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


NIH-ZINC03650131

 MMsINC code: MMs02525861
Type: Neutral
Formula: C27H28N6O2
SMILES:   O(CC)c1ccccc1C(=O)Nc1cc2c(nc(N3CCN(CC3)c3ncccn3)cc2C)cc1
InChI:   InChI=1/C27H28N6O2/c1-3-35-24-8-5-4-7-21(24)26(34)30-20-9-10-23-22(18-20)19(2)17-25(31-23)32-13-15-33(16-14-32)27-28-11-6-12-29-27/h4-12,17-18H,3,13-16H2,1-2H3,(H,30,34)

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)=204.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.561 g/mol  logS: -6.40878  SlogP: 4.31082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200015  Sterimol/B1: 2.31502  Sterimol/B2: 2.39609  Sterimol/B3: 4.90143
  Sterimol/B4: 8.82053  Sterimol/L: 24.19 
 
 Surface and Volume Properties
  Accessible surface: 799.909  Positive charged surface: 574.752  Negative charged surface: 218.897  Volume: 455
  Hydrophobic surface: 684.656  Hydrophilic surface: 115.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.