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


ASINEX-ZINC04986299

 MMsINC code: MMs00423122
Type: Ionized
Formula: C20H29FN5O+
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCCC[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C20H28FN5O/c1-15-8-12-25(13-9-15)11-3-10-22-20(27)19-14-26(24-23-19)16(2)17-4-6-18(21)7-5-17/h4-7,14-16H,3,8-13H2,1-2H3,(H,22,27)/p+1/t16-/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)=37.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -3.26897  SlogP: 1.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426527  Sterimol/B1: 3.50469  Sterimol/B2: 3.76808  Sterimol/B3: 3.80948
  Sterimol/B4: 7.67604  Sterimol/L: 18.9883 
 
 Surface and Volume Properties
  Accessible surface: 696.564  Positive charged surface: 475.243  Negative charged surface: 221.321  Volume: 376.5
  Hydrophobic surface: 536.865  Hydrophilic surface: 159.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00423121
ASINEX-ZINC04986299