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


PUBCHEM-ZINC05932365

 MMsINC code: MMs03450420
Type: Neutral
Formula: C22H21N4O3+
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCC[n+]2cc[nH]c2)C1=O)c1ncccc1
InChI:   InChI=1/C22H20N4O3/c27-20(16-7-2-1-3-8-16)18-19(17-9-4-5-10-24-17)26(22(29)21(18)28)13-6-12-25-14-11-23-15-25/h1-5,7-11,14-15,18-19H,6,12-13H2/p+1/t18-,19+/m1/s1

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)=80.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.435 g/mol  logS: -3.12567  SlogP: 2.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122921  Sterimol/B1: 3.00567  Sterimol/B2: 3.88725  Sterimol/B3: 5.3982
  Sterimol/B4: 9.60486  Sterimol/L: 17.2398 
 
 Surface and Volume Properties
  Accessible surface: 672.109  Positive charged surface: 450.8  Negative charged surface: 221.31  Volume: 370.75
  Hydrophobic surface: 465.426  Hydrophilic surface: 206.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs03450421
PUBCHEM-ZINC05932365