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


PUBCHEM-ZINC05830783

 MMsINC code: MMs03405485
Type: Ionized
Formula: C21H20N4O2+2
SMILES:   o1c2c(cc(cc2)C(=[NH2+])N)cc1/C(=C/c1oc2c(cc(cc2)C(=[NH2+])N)
c1)/C
InChI:   InChI=1/C21H18N4O2/c1-11(19-10-15-8-13(21(24)25)3-5-18(15)27-19)6-16-9-14-7-12(20(22)23)2-4-17(14)26-16/h2-10H,1H3,(H3,22,23)(H3,24,25)/p+2/b11-6-

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)=39.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -7.70259  SlogP: 0.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529055  Sterimol/B1: 2.34762  Sterimol/B2: 3.24262  Sterimol/B3: 4.07756
  Sterimol/B4: 10.9426  Sterimol/L: 16.8186 
 
 Surface and Volume Properties
  Accessible surface: 644.588  Positive charged surface: 436.984  Negative charged surface: 198.479  Volume: 348.75
  Hydrophobic surface: 385.217  Hydrophilic surface: 259.371
 
 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:


MMs03405484
PUBCHEM-ZINC05830783