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


IBS-ZINC02206482

 MMsINC code: MMs01802638
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(CC(=O)\N=C(\Nc1ccccc1)/Nc1nc(cc(n1)C)C)c1ccc(cc1)CC
InChI:   InChI=1/C23H25N5O2/c1-4-18-10-12-20(13-11-18)30-15-21(29)27-23(26-19-8-6-5-7-9-19)28-22-24-16(2)14-17(3)25-22/h5-14H,4,15H2,1-3H3,(H2,24,25,26,27,28,29)

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)=59.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -6.69937  SlogP: 4.14141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153397  Sterimol/B1: 2.08473  Sterimol/B2: 3.73064  Sterimol/B3: 6.3089
  Sterimol/B4: 8.02237  Sterimol/L: 20.493 
 
 Surface and Volume Properties
  Accessible surface: 723.716  Positive charged surface: 456.131  Negative charged surface: 267.585  Volume: 398
  Hydrophobic surface: 615.807  Hydrophilic surface: 107.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.