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


CHEMDIV-ZINC06772712

 MMsINC code: MMs01020305
Type: Neutral
Formula: C22H23N5O3
SMILES:   o1cccc1CNC(=O)CCC=1C(=Nc2n(nc(n2)-c2cc(OC)ccc2)C=1C)C
InChI:   InChI=1/C22H23N5O3/c1-14-19(9-10-20(28)23-13-18-8-5-11-30-18)15(2)27-22(24-14)25-21(26-27)16-6-4-7-17(12-16)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,28)

Download   format file 
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)=93.8503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -5.87121  SlogP: 4.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519367  Sterimol/B1: 2.42561  Sterimol/B2: 4.10898  Sterimol/B3: 5.0086
  Sterimol/B4: 8.29031  Sterimol/L: 22.64 
 
 Surface and Volume Properties
  Accessible surface: 719.558  Positive charged surface: 445.485  Negative charged surface: 274.073  Volume: 387.375
  Hydrophobic surface: 574.121  Hydrophilic surface: 145.437
 
 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: no related molecules available.