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


ASINEX-ZINC04385496

 MMsINC code: MMs00330192
Type: Ionized
Formula: C21H27FN5O2+
SMILES:   Fc1ccccc1Cn1c2c(nc1C[NH+]1CCCCC1C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H26FN5O2/c1-14-8-6-7-11-26(14)13-17-23-19-18(20(28)25(3)21(29)24(19)2)27(17)12-15-9-4-5-10-16(15)22/h4-5,9-10,14H,6-8,11-13H2,1-3H3/p+1/t14-/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)=2.09628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -3.51145  SlogP: 2.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124467  Sterimol/B1: 3.59348  Sterimol/B2: 4.42414  Sterimol/B3: 6.3063
  Sterimol/B4: 6.82767  Sterimol/L: 15.1483 
 
 Surface and Volume Properties
  Accessible surface: 635.943  Positive charged surface: 475.602  Negative charged surface: 160.34  Volume: 385.375
  Hydrophobic surface: 528.14  Hydrophilic surface: 107.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00330191
ASINEX-ZINC04385496