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


ASINEX-ZINC04816467

 MMsINC code: MMs00373344
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccccc1)CCC
InChI:   InChI=1/C22H24N4O/c1-3-7-21(27)25-19(18-12-10-16(2)11-13-18)14-20(17-8-5-4-6-9-17)26-22(25)23-15-24-26/h4-6,8-13,15,19-20H,3,7,14H2,1-2H3/t19-,20-/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)=98.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -5.65991  SlogP: 4.64502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179483  Sterimol/B1: 4.26898  Sterimol/B2: 4.54409  Sterimol/B3: 4.66562
  Sterimol/B4: 9.84957  Sterimol/L: 15.8775 
 
 Surface and Volume Properties
  Accessible surface: 629.618  Positive charged surface: 412.073  Negative charged surface: 217.545  Volume: 360.375
  Hydrophobic surface: 528.343  Hydrophilic surface: 101.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.