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


ASINEX-ZINC04967655

 MMsINC code: MMs00416504
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCOc2c1cc(NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C)cc2
InChI:   InChI=1/C20H24N4O3/c1-13-10-14(2)22-20(21-13)24-7-3-4-15(12-24)19(25)23-16-5-6-17-18(11-16)27-9-8-26-17/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,23,25)/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)=99.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.99856  SlogP: 2.71974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261202  Sterimol/B1: 2.35162  Sterimol/B2: 2.56986  Sterimol/B3: 3.62909
  Sterimol/B4: 9.32111  Sterimol/L: 18.8104 
 
 Surface and Volume Properties
  Accessible surface: 653.18  Positive charged surface: 485.969  Negative charged surface: 167.211  Volume: 353
  Hydrophobic surface: 575.327  Hydrophilic surface: 77.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.