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


ENAMINE-ZINC03188481

 MMsINC code: MMs01300264
Type: Neutral
Formula: C22H20N4O3P-
SMILES:   P(=O)([O-])([O-])C([NH2+]Cc1ccccc1)c1cn(nc1-c1cccnc1)-c1cccc
c1
InChI:   InChI=1/C22H21N4O3P/c27-30(28,29)22(24-14-17-8-3-1-4-9-17)20-16-26(19-11-5-2-6-12-19)25-21(20)18-10-7-13-23-15-18/h1-13,15-16,22,24H,14H2,(H2,27,28,29)/p-1/t22-/m0/s1

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)=55.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.401 g/mol  logS: -3.51409  SlogP: 0.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108564  Sterimol/B1: 3.60389  Sterimol/B2: 4.8646  Sterimol/B3: 5.31329
  Sterimol/B4: 9.78657  Sterimol/L: 16.7448 
 
 Surface and Volume Properties
  Accessible surface: 681.447  Positive charged surface: 365.391  Negative charged surface: 316.056  Volume: 387.875
  Hydrophobic surface: 547.199  Hydrophilic surface: 134.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01300265
ENAMINE-ZINC03188481