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


ASINEX-ZINC04966210

 MMsINC code: MMs00415059
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O(C)c1cc(ccc1OC)-c1nn2c(N=C(C)C(C)=C2N2CC[NH+](CC2)CC)c1
InChI:   InChI=1/C22H29N5O2/c1-6-25-9-11-26(12-10-25)22-15(2)16(3)23-21-14-18(24-27(21)22)17-7-8-19(28-4)20(13-17)29-5/h7-8,13-14H,6,9-12H2,1-5H3/p+1

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)=147.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.02569  SlogP: 2.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670016  Sterimol/B1: 2.30173  Sterimol/B2: 3.43663  Sterimol/B3: 3.94136
  Sterimol/B4: 12.1176  Sterimol/L: 16.8884 
 
 Surface and Volume Properties
  Accessible surface: 677.106  Positive charged surface: 523.033  Negative charged surface: 154.072  Volume: 406.5
  Hydrophobic surface: 578.567  Hydrophilic surface: 98.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00415058
ASINEX-ZINC04966210