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


CHEMBRIDGE-ZINC01467975

 MMsINC code: MMs00694421
Type: Neutral
Formula: C24H26N6O
SMILES:   O(CCN1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H26N6O/c1-19-7-9-21(10-8-19)31-16-15-28-11-13-29(14-12-28)23-22-17-27-30(24(22)26-18-25-23)20-5-3-2-4-6-20/h2-10,17-18H,11-16H2,1H3

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)=181.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -5.65687  SlogP: 3.32492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380875  Sterimol/B1: 2.49363  Sterimol/B2: 3.72352  Sterimol/B3: 4.12026
  Sterimol/B4: 7.43991  Sterimol/L: 22.8861 
 
 Surface and Volume Properties
  Accessible surface: 723.508  Positive charged surface: 507.621  Negative charged surface: 211.341  Volume: 408.25
  Hydrophobic surface: 645.18  Hydrophilic surface: 78.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00694422
CHEMBRIDGE-ZINC01467975