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


CHEMDIV-ZINC06900614

 MMsINC code: MMs01058858
Type: Neutral
Formula: C23H22N4O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C23H22N4O3/c1-29-20-10-5-16(14-21(20)30-2)11-13-25-23(28)17-6-8-18(9-7-17)27-15-26-19-4-3-12-24-22(19)27/h3-10,12,14-15H,11,13H2,1-2H3,(H,25,28)

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)=133.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.57763  SlogP: 3.41017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332943  Sterimol/B1: 2.70333  Sterimol/B2: 3.21595  Sterimol/B3: 4.66844
  Sterimol/B4: 6.54442  Sterimol/L: 22.9767 
 
 Surface and Volume Properties
  Accessible surface: 723.062  Positive charged surface: 508.583  Negative charged surface: 214.479  Volume: 384.75
  Hydrophobic surface: 625.446  Hydrophilic surface: 97.616
 
 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.