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


MAYBRIDGE-ZINC01581128

 MMsINC code: MMs02157928
Type: Ionized
Formula: C21H27N5O4+2
SMILES:   Oc1c2c(-c3nn(c4c3c(C2=O)c(NCCC[NH3+])cc4)CC[NH2+]CCO)c(O)cc1
InChI:   InChI=1/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23-24,27-29H,1,6-11,22H2/p+2

Download   format file 
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)=70.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -2.86541  SlogP: -0.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020889  Sterimol/B1: 2.99438  Sterimol/B2: 3.71134  Sterimol/B3: 3.99206
  Sterimol/B4: 9.79989  Sterimol/L: 19.4766 
 
 Surface and Volume Properties
  Accessible surface: 708.602  Positive charged surface: 544.929  Negative charged surface: 158.137  Volume: 385.875
  Hydrophobic surface: 436.518  Hydrophilic surface: 272.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02157927
MAYBRIDGE-ZINC01581128