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


PUBCHEM-ZINC02934100

 MMsINC code: MMs02962289
Type: Ionized
Formula: C19H27N4OS+
SMILES:   S=C(Nc1cc(OC)ccc1)N(C(C)c1cccnc1)CC[NH+](C)C
InChI:   InChI=1/C19H26N4OS/c1-15(16-7-6-10-20-14-16)23(12-11-22(2)3)19(25)21-17-8-5-9-18(13-17)24-4/h5-10,13-15H,11-12H2,1-4H3,(H,21,25)/p+1/t15-/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)=88.2863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.518 g/mol  logS: -3.53663  SlogP: 2.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154407  Sterimol/B1: 2.44602  Sterimol/B2: 5.55039  Sterimol/B3: 6.48096
  Sterimol/B4: 6.51157  Sterimol/L: 15.7759 
 
 Surface and Volume Properties
  Accessible surface: 645.877  Positive charged surface: 474.231  Negative charged surface: 171.646  Volume: 372.75
  Hydrophobic surface: 499.432  Hydrophilic surface: 146.445
 
 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:


MMs02962288
PUBCHEM-ZINC02934100