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


VITASM-ZINC04740073

 MMsINC code: MMs03963334
Type: Neutral
Formula: C22H26N4O3
SMILES:   O=C/1N(CC(=O)Nc2ccccc2CC)C(=O)N\C\1=C/c1cc(n(CC)c1C)C
InChI:   InChI=1/C22H26N4O3/c1-5-16-9-7-8-10-18(16)23-20(27)13-26-21(28)19(24-22(26)29)12-17-11-14(3)25(6-2)15(17)4/h7-12H,5-6,13H2,1-4H3,(H,23,27)(H,24,29)/b19-12+

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)=70.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.3371  SlogP: 3.48501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827894  Sterimol/B1: 2.2992  Sterimol/B2: 4.56909  Sterimol/B3: 6.19142
  Sterimol/B4: 6.78083  Sterimol/L: 17.8325 
 
 Surface and Volume Properties
  Accessible surface: 689.715  Positive charged surface: 444.259  Negative charged surface: 245.456  Volume: 389.25
  Hydrophobic surface: 516.107  Hydrophilic surface: 173.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.