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


ASINEX-ZINC04713009

 MMsINC code: MMs00362458
Type: Neutral
Formula: C24H30N6
SMILES:   [nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\C1CC2C(CC1C)=CCCC2(C)C
InChI:   InChI=1/C24H30N6/c1-14-7-8-20-18(10-14)21-22(26-20)27-23(30-28-21)29-25-13-17-12-19-16(11-15(17)2)6-5-9-24(19,3)4/h6-8,10,13,15,17,19H,5,9,11-12H2,1-4H3,(H2,26,27,29,30)/b25-13+/t15-,17-,19+/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)=123.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.546 g/mol  logS: -8.09011  SlogP: 5.62092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560905  Sterimol/B1: 2.49294  Sterimol/B2: 5.28917  Sterimol/B3: 5.58218
  Sterimol/B4: 5.79533  Sterimol/L: 20.9736 
 
 Surface and Volume Properties
  Accessible surface: 705.832  Positive charged surface: 465.497  Negative charged surface: 234.706  Volume: 403.125
  Hydrophobic surface: 509.507  Hydrophilic surface: 196.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.