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


ASINEX-ZINC04983960

 MMsINC code: MMs00422023
Type: Ionized
Formula: C21H29N4O2+
SMILES:   O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCC(C[NH+](C)C)(C)C)c1ccccc1
InChI:   InChI=1/C21H28N4O2/c1-21(2,15-25(3)4)14-23-20(27)18(13-17-11-8-12-22-17)24-19(26)16-9-6-5-7-10-16/h5-13,22H,14-15H2,1-4H3,(H,23,27)(H,24,26)/p+1/b18-13-

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)=63.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.1178  SlogP: 1.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718506  Sterimol/B1: 3.00188  Sterimol/B2: 5.06855  Sterimol/B3: 5.8434
  Sterimol/B4: 6.23989  Sterimol/L: 16.8494 
 
 Surface and Volume Properties
  Accessible surface: 668.042  Positive charged surface: 458.264  Negative charged surface: 209.778  Volume: 386.75
  Hydrophobic surface: 494.31  Hydrophilic surface: 173.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00422022
ASINEX-ZINC04983960