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


ASINEX-ZINC04850362

 MMsINC code: MMs00381697
Type: Ionized
Formula: C19H31N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccccc1)c1nnnn1C(CC)(C)C)CC
InChI:   InChI=1/C19H30N6/c1-5-19(3,4)25-18(20-21-22-25)17(16-10-8-7-9-11-16)24-14-12-23(6-2)13-15-24/h7-11,17H,5-6,12-15H2,1-4H3/p+1/t17-/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)=88.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.499 g/mol  logS: -2.23359  SlogP: 1.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13236  Sterimol/B1: 2.20404  Sterimol/B2: 3.12582  Sterimol/B3: 5.60894
  Sterimol/B4: 10.1409  Sterimol/L: 15.7741 
 
 Surface and Volume Properties
  Accessible surface: 614.888  Positive charged surface: 425.353  Negative charged surface: 155.984  Volume: 366.875
  Hydrophobic surface: 501.246  Hydrophilic surface: 113.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00381695
ASINEX-ZINC04850362