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


PUBCHEM-ZINC05844259

 MMsINC code: MMs03412567
Type: Ionized
Formula: C24H22N4O2+2
SMILES:   o1c2c(cc(cc2)C(=[NH2+])N)cc1\C=C\C=C/C=C\c1oc2c(cc(cc2)C(=[N
H2+])N)c1
InChI:   InChI=1/C24H20N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h1-14H,(H3,25,26)(H3,27,28)/p+2/b2-1-,5-3-,6-4+

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)=41.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -9.32418  SlogP: 1.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00596591  Sterimol/B1: 2.61231  Sterimol/B2: 2.81331  Sterimol/B3: 2.93577
  Sterimol/B4: 5.86304  Sterimol/L: 25.3164 
 
 Surface and Volume Properties
  Accessible surface: 741.763  Positive charged surface: 471.554  Negative charged surface: 259.615  Volume: 392.875
  Hydrophobic surface: 483.816  Hydrophilic surface: 257.947
 
 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:


MMs03412566
PUBCHEM-ZINC05844259