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


ASINEX-ZINC04968681

 MMsINC code: MMs00417756
Type: Neutral
Formula: C20H30N4O3
SMILES:   O1CCCC1CNC(=O)c1ccc(NC(=O)CN2CCN(CC2)CC)cc1
InChI:   InChI=1/C20H30N4O3/c1-2-23-9-11-24(12-10-23)15-19(25)22-17-7-5-16(6-8-17)20(26)21-14-18-4-3-13-27-18/h5-8,18H,2-4,9-15H2,1H3,(H,21,26)(H,22,25)/t18-/m0/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)=119.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -2.69995  SlogP: 1.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315785  Sterimol/B1: 2.02671  Sterimol/B2: 2.55201  Sterimol/B3: 5.05901
  Sterimol/B4: 8.64509  Sterimol/L: 19.8992 
 
 Surface and Volume Properties
  Accessible surface: 703.162  Positive charged surface: 548.209  Negative charged surface: 154.952  Volume: 375.875
  Hydrophobic surface: 588.716  Hydrophilic surface: 114.446
 
 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


MMs00417757
ASINEX-ZINC04968681