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


PUBCHEM-ZINC05869641

 MMsINC code: MMs03424638
Type: Neutral
Formula: C21H24N5O2+
SMILES:   O=C1NC(=O)N(c2[nH]c([n+](c12)C1CCCC1)-c1ccc(cc1)C#N)CCCC
InChI:   InChI=1/C21H23N5O2/c1-2-3-12-25-19-17(20(27)24-21(25)28)26(16-6-4-5-7-16)18(23-19)15-10-8-14(13-22)9-11-15/h8-11,16H,2-7,12H2,1H3,(H,24,27,28)/p+1

Download   format file 
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)=132.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.80664  SlogP: 3.52138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114035  Sterimol/B1: 2.59616  Sterimol/B2: 4.79425  Sterimol/B3: 4.9482
  Sterimol/B4: 7.68794  Sterimol/L: 15.6252 
 
 Surface and Volume Properties
  Accessible surface: 623.451  Positive charged surface: 425.073  Negative charged surface: 198.378  Volume: 361.875
  Hydrophobic surface: 396.944  Hydrophilic surface: 226.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.