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


PUBCHEM-ZINC06133605

 MMsINC code: MMs03553821
Type: Neutral
Formula: C21H20N5O3+
SMILES:   OC=1N(c2c3c(ccc2)cccc3)C(=O)NC(=O)C=1\C=N\CCC[n+]1cc[nH]c1
InChI:   InChI=1/C21H19N5O3/c27-19-17(13-22-9-4-11-25-12-10-23-14-25)20(28)26(21(29)24-19)18-8-3-6-15-5-1-2-7-16(15)18/h1-3,5-8,10,12-14H,4,9,11H2,(H2,22,24,27,28,29)/p+1

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)=92.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.423 g/mol  logS: -4.57895  SlogP: 2.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641915  Sterimol/B1: 2.50309  Sterimol/B2: 3.81902  Sterimol/B3: 4.26479
  Sterimol/B4: 7.36787  Sterimol/L: 19.0626 
 
 Surface and Volume Properties
  Accessible surface: 669.564  Positive charged surface: 472.753  Negative charged surface: 189.072  Volume: 361.625
  Hydrophobic surface: 415.244  Hydrophilic surface: 254.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.