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


ASINEX-ZINC04314268

 MMsINC code: MMs00324946
Type: Neutral
Formula: C22H23N5O4
SMILES:   O1CCCC1CN1c2n(c3c(n2)N(C)C(=O)N(CC(=O)c2ccccc2)C3=O)C=C1C
InChI:   InChI=1/C22H23N5O4/c1-14-11-26-18-19(23-21(26)25(14)12-16-9-6-10-31-16)24(2)22(30)27(20(18)29)13-17(28)15-7-4-3-5-8-15/h3-5,7-8,11,16H,6,9-10,12-13H2,1-2H3/t16-/m1/s1

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)=72.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -4.50607  SlogP: 2.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698524  Sterimol/B1: 2.32208  Sterimol/B2: 2.41927  Sterimol/B3: 5.97324
  Sterimol/B4: 8.55244  Sterimol/L: 20.3461 
 
 Surface and Volume Properties
  Accessible surface: 696.481  Positive charged surface: 461.787  Negative charged surface: 234.694  Volume: 388.25
  Hydrophobic surface: 563.623  Hydrophilic surface: 132.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.