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


PUBCHEM-ZINC06567348

 MMsINC code: MMs03801333
Type: Ionized
Formula: C22H20N4O2+2
SMILES:   o1c2c(cc(cc2)C(=[NH2+])N)cc1\C=C\C=C/c1oc2c(cc(cc2)C(=[NH2+]
)N)c1
InChI:   InChI=1/C22H18N4O2/c23-21(24)13-5-7-19-15(9-13)11-17(27-19)3-1-2-4-18-12-16-10-14(22(25)26)6-8-20(16)28-18/h1-12H,(H3,23,24)(H3,25,26)/p+2/b3-1-,4-2+

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)=36.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -8.19146  SlogP: 0.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014717  Sterimol/B1: 2.89655  Sterimol/B2: 3.1129  Sterimol/B3: 3.48466
  Sterimol/B4: 8.30836  Sterimol/L: 20.1362 
 
 Surface and Volume Properties
  Accessible surface: 689.617  Positive charged surface: 442.268  Negative charged surface: 235.908  Volume: 362.25
  Hydrophobic surface: 432.958  Hydrophilic surface: 256.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:  
   
Parent related molecule:


MMs03801332
PUBCHEM-ZINC06567348