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


PUBCHEM-ZINC02320212

 MMsINC code: MMs02885171
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3)CC
InChI:   InChI=1/C23H25N5O2/c1-3-30-14-6-13-25-23(29)19-20-22(27-18-8-5-4-7-17(18)26-20)28(21(19)24)16-11-9-15(2)10-12-16/h4-5,7-12H,3,6,13-14,24H2,1-2H3,(H,25,29)

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)=128.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.69408  SlogP: 3.62072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469508  Sterimol/B1: 2.16399  Sterimol/B2: 5.15952  Sterimol/B3: 5.98571
  Sterimol/B4: 9.3033  Sterimol/L: 20.7694 
 
 Surface and Volume Properties
  Accessible surface: 746.306  Positive charged surface: 496.382  Negative charged surface: 249.923  Volume: 395.375
  Hydrophobic surface: 590.591  Hydrophilic surface: 155.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.