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


CHEMBRIDGE-ZINC04223073

 MMsINC code: MMs00766442
Type: Neutral
Formula: C22H24N4O3
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)N1CCN(CC1)CCO)C
InChI:   InChI=1/C22H24N4O3/c1-24-22(29)19-5-3-2-4-18(19)20(23-24)16-6-8-17(9-7-16)21(28)26-12-10-25(11-13-26)14-15-27/h2-9,27H,10-15H2,1H3

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)=170.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -3.73769  SlogP: 1.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11568  Sterimol/B1: 2.22699  Sterimol/B2: 4.38245  Sterimol/B3: 5.63702
  Sterimol/B4: 8.68301  Sterimol/L: 17.2951 
 
 Surface and Volume Properties
  Accessible surface: 663.387  Positive charged surface: 476.479  Negative charged surface: 186.908  Volume: 372.875
  Hydrophobic surface: 527.149  Hydrophilic surface: 136.238
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00766443
CHEMBRIDGE-ZINC04223073