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


IBS-ZINC06659897

 MMsINC code: MMs01960242
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(C)c1cc(NC(=O)C2CCC(CC2)CN2N=Nc3c(cccc3)C2=O)ccc1
InChI:   InChI=1/C22H24N4O3/c1-29-18-6-4-5-17(13-18)23-21(27)16-11-9-15(10-12-16)14-26-22(28)19-7-2-3-8-20(19)24-25-26/h2-8,13,15-16H,9-12,14H2,1H3,(H,23,27)/t15-,16-

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)=97.9338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.59026  SlogP: 4.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576884  Sterimol/B1: 3.16896  Sterimol/B2: 3.69004  Sterimol/B3: 4.97889
  Sterimol/B4: 6.62142  Sterimol/L: 20.5926 
 
 Surface and Volume Properties
  Accessible surface: 667.885  Positive charged surface: 437.096  Negative charged surface: 230.789  Volume: 374.5
  Hydrophobic surface: 591.929  Hydrophilic surface: 75.956
 
 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.