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


ASINEX-ZINC04968603

 MMsINC code: MMs00417618
Type: Neutral
Formula: C19H28N4O3
SMILES:   O1CCCC1CNC(=O)c1ccc(NC(=O)CN2CCN(CC2)C)cc1
InChI:   InChI=1/C19H28N4O3/c1-22-8-10-23(11-9-22)14-18(24)21-16-6-4-15(5-7-16)19(25)20-13-17-3-2-12-26-17/h4-7,17H,2-3,8-14H2,1H3,(H,20,25)(H,21,24)/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)=119.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -2.37274  SlogP: 0.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354673  Sterimol/B1: 2.31954  Sterimol/B2: 2.88865  Sterimol/B3: 4.77826
  Sterimol/B4: 8.33273  Sterimol/L: 20.5833 
 
 Surface and Volume Properties
  Accessible surface: 677.782  Positive charged surface: 542.955  Negative charged surface: 134.827  Volume: 355.75
  Hydrophobic surface: 584.5  Hydrophilic surface: 93.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00417619
ASINEX-ZINC04968603