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


ASINEX-ZINC04161129

 MMsINC code: MMs00312368
Type: Neutral
Formula: C21H30N6O2
SMILES:   O=C(NC(C)(C)C)CN(C(=O)Cn1nc(nn1)-c1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C21H30N6O2/c1-15-9-11-16(12-10-15)20-23-25-27(24-20)14-19(29)26(17-7-5-6-8-17)13-18(28)22-21(2,3)4/h9-12,17H,5-8,13-14H2,1-4H3,(H,22,28)

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)=102.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -4.56575  SlogP: 2.60082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649409  Sterimol/B1: 3.14888  Sterimol/B2: 4.4461  Sterimol/B3: 4.92784
  Sterimol/B4: 7.41859  Sterimol/L: 17.5151 
 
 Surface and Volume Properties
  Accessible surface: 715.411  Positive charged surface: 463.616  Negative charged surface: 251.795  Volume: 396.75
  Hydrophobic surface: 551.867  Hydrophilic surface: 163.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.