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


ASINEX-ZINC04965937

MMsINC code: MMs00414848

Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C19H23N5O2/c1-13-7-10-20-19(21-13)24-11-8-15(9-12-24)18(26)23-17-5-3-16(4-6-17)22-14(2)25/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,22,25)(H,23,26)

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)=94.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.64502  SlogP: 2.59852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227799  Sterimol/B1: 2.23946  Sterimol/B2: 2.95154  Sterimol/B3: 3.67991
  Sterimol/B4: 6.82245  Sterimol/L: 21.0798 
 
 Surface and Volume Properties
  Accessible surface: 642.306  Positive charged surface: 454.742  Negative charged surface: 187.563  Volume: 342.125
  Hydrophobic surface: 525.827  Hydrophilic surface: 116.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.