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


ASINEX-ZINC04160488

 MMsINC code: MMs00311951
Type: Ionized
Formula: C21H31N4O3S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCC[NH+](C)C)NCC(C)C
InChI:   InChI=1/C21H30N4O3S/c1-14(2)11-22-21(29)25(7-5-6-24(3)4)12-16-8-15-9-18-19(28-13-27-18)10-17(15)23-20(16)26/h8-10,14H,5-7,11-13H2,1-4H3,(H,22,29)(H,23,26)/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)=31.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -4.34728  SlogP: 1.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129268  Sterimol/B1: 3.56332  Sterimol/B2: 4.71446  Sterimol/B3: 5.05939
  Sterimol/B4: 9.52818  Sterimol/L: 16.2054 
 
 Surface and Volume Properties
  Accessible surface: 695.943  Positive charged surface: 516.891  Negative charged surface: 179.053  Volume: 415.375
  Hydrophobic surface: 439.682  Hydrophilic surface: 256.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00311950
ASINEX-ZINC04160488