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


ASINEX-ZINC01358210

 MMsINC code: MMs00245101
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C(Nc1cc(NC(=O)C)ccc1)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C19H23N5O2/c1-13-8-9-20-19(21-13)24-10-4-5-15(12-24)18(26)23-17-7-3-6-16(11-17)22-14(2)25/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,22,25)(H,23,26)/t15-/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)=96.0629 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: 0.020287  Sterimol/B1: 2.71534  Sterimol/B2: 3.26237  Sterimol/B3: 3.27009
  Sterimol/B4: 7.79865  Sterimol/L: 18.5222 
 
 Surface and Volume Properties
  Accessible surface: 650.819  Positive charged surface: 456.782  Negative charged surface: 194.037  Volume: 344
  Hydrophobic surface: 536.374  Hydrophilic surface: 114.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.