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


NCID-ZINC01685584

 MMsINC code: MMs02318756
Type: Ionized
Formula: C22H22N6O2+2
SMILES:   O=C(Nc1cc(ccc1)C(=[NH2+])N)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=[NH2
+])N
InChI:   InChI=1/C22H20N6O2/c23-19(24)15-3-1-5-17(11-15)27-21(29)13-7-9-14(10-8-13)22(30)28-18-6-2-4-16(12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)/p+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)=60.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -6.18184  SlogP: -0.88  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124194  Sterimol/B1: 2.86107  Sterimol/B2: 3.01817  Sterimol/B3: 3.17086
  Sterimol/B4: 5.93818  Sterimol/L: 22.5465 
 
 Surface and Volume Properties
  Accessible surface: 717.326  Positive charged surface: 456.262  Negative charged surface: 261.064  Volume: 387.5
  Hydrophobic surface: 391.684  Hydrophilic surface: 325.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02318755
NCID-ZINC01685584