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


ASINEX-ZINC04856340

 MMsINC code: MMs00385094
Type: Ionized
Formula: C23H31N6O+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)C(C(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C23H30N6O/c1-18(2)22(23-24-25-26-29(23)17-19-9-5-4-6-10-19)28-15-13-27(14-16-28)20-11-7-8-12-21(20)30-3/h4-12,18,22H,13-17H2,1-3H3/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)=123.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -3.32797  SlogP: 2.1941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148325  Sterimol/B1: 2.11765  Sterimol/B2: 4.0054  Sterimol/B3: 5.3544
  Sterimol/B4: 7.6904  Sterimol/L: 18.1145 
 
 Surface and Volume Properties
  Accessible surface: 663.378  Positive charged surface: 452.681  Negative charged surface: 179.857  Volume: 420.75
  Hydrophobic surface: 580.788  Hydrophilic surface: 82.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00385093
ASINEX-ZINC04856340