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


CHEMBRIDGE-ZINC02714269

 MMsINC code: MMs00713899
Type: Neutral
Formula: C26H29N5O
SMILES:   O1CCN(CC1)CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C26H29N5O/c1-20-7-5-10-22(17-20)31-18-23(21-8-3-2-4-9-21)24-25(28-19-29-26(24)31)27-11-6-12-30-13-15-32-16-14-30/h2-5,7-10,17-19H,6,11-16H2,1H3,(H,27,28,29)

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)=116.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.93173  SlogP: 4.53012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384376  Sterimol/B1: 2.43345  Sterimol/B2: 5.32396  Sterimol/B3: 5.5714
  Sterimol/B4: 6.52848  Sterimol/L: 21.2898 
 
 Surface and Volume Properties
  Accessible surface: 745.642  Positive charged surface: 539.186  Negative charged surface: 201.899  Volume: 433.875
  Hydrophobic surface: 661.808  Hydrophilic surface: 83.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00713900
CHEMBRIDGE-ZINC02714269