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


IBS-ZINC02194076

 MMsINC code: MMs01798247
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(CC)c1ccccc1C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC
InChI:   InChI=1/C23H24N4O3/c1-4-12-27-22-18(14-15-13-16(29-3)10-11-19(15)24-22)21(26-27)25-23(28)17-8-6-7-9-20(17)30-5-2/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26,28)

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)=112.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -6.62541  SlogP: 4.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140958  Sterimol/B1: 1.969  Sterimol/B2: 2.46227  Sterimol/B3: 3.34614
  Sterimol/B4: 12.1634  Sterimol/L: 19.4461 
 
 Surface and Volume Properties
  Accessible surface: 726.104  Positive charged surface: 495.383  Negative charged surface: 219.872  Volume: 390.75
  Hydrophobic surface: 605.002  Hydrophilic surface: 121.102
 
 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.