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


ASINEX-ZINC04925783

 MMsINC code: MMs00404637
Type: Ionized
Formula: C22H30N7O+
SMILES:   O(CCn1nnnc1C([NH+]1CCN(CC1)c1cccc(C)c1C)c1ncccc1)C
InChI:   InChI=1/C22H29N7O/c1-17-7-6-9-20(18(17)2)27-11-13-28(14-12-27)21(19-8-4-5-10-23-19)22-24-25-26-29(22)15-16-30-3/h4-10,21H,11-16H2,1-3H3/p+1/t21-/m1/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)=112.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.53 g/mol  logS: -2.21865  SlogP: 1.18774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156014  Sterimol/B1: 2.48972  Sterimol/B2: 6.04204  Sterimol/B3: 6.62896
  Sterimol/B4: 7.79577  Sterimol/L: 15.6851 
 
 Surface and Volume Properties
  Accessible surface: 701.977  Positive charged surface: 481.11  Negative charged surface: 188.301  Volume: 415.875
  Hydrophobic surface: 629.171  Hydrophilic surface: 72.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00404636
ASINEX-ZINC04925783