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


ASINEX-ZINC04850432

 MMsINC code: MMs00381810
Type: Ionized
Formula: C22H33N6O3+
SMILES:   O=C1Nc2c(C=C1C[NH+](C(CCC)c1nnnn1CCOC)CCCO)cc(cc2)C
InChI:   InChI=1/C22H32N6O3/c1-4-6-20(21-24-25-26-28(21)10-12-31-3)27(9-5-11-29)15-18-14-17-13-16(2)7-8-19(17)23-22(18)30/h7-8,13-14,20,29H,4-6,9-12,15H2,1-3H3,(H,23,30)/p+1/t20-/m1/s1

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)=32.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.545 g/mol  logS: -3.20258  SlogP: 1.13402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135071  Sterimol/B1: 2.14353  Sterimol/B2: 3.22824  Sterimol/B3: 6.93852
  Sterimol/B4: 9.3261  Sterimol/L: 18.0972 
 
 Surface and Volume Properties
  Accessible surface: 718.926  Positive charged surface: 481.494  Negative charged surface: 203.906  Volume: 431.125
  Hydrophobic surface: 548.211  Hydrophilic surface: 170.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00381809
ASINEX-ZINC04850432