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


ASINEX-ZINC04577823

 MMsINC code: MMs00353350
Type: Neutral
Formula: C23H28N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C\C1CC3C(CC1C)=CCCC3(C)C)cccc2
InChI:   InChI=1/C23H28N6/c1-14-11-15-7-6-10-23(2,3)18(15)12-16(14)13-24-28-22-26-21-20(27-29-22)17-8-4-5-9-19(17)25-21/h4-5,7-9,13-14,16,18H,6,10-12H2,1-3H3,(H2,25,26,28,29)/b24-13+/t14-,16+,18-/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)=126.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.519 g/mol  logS: -7.61619  SlogP: 5.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578975  Sterimol/B1: 2.19443  Sterimol/B2: 3.51904  Sterimol/B3: 4.10224
  Sterimol/B4: 7.88142  Sterimol/L: 20.3777 
 
 Surface and Volume Properties
  Accessible surface: 670.669  Positive charged surface: 433.883  Negative charged surface: 231.128  Volume: 385.25
  Hydrophobic surface: 475.415  Hydrophilic surface: 195.254
 
 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.