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


ASINEX-ZINC04356528

 MMsINC code: MMs00327162
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25)/t15-,17-/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)=87.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -5.14176  SlogP: 3.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363366  Sterimol/B1: 2.35731  Sterimol/B2: 4.91247  Sterimol/B3: 5.08402
  Sterimol/B4: 5.74992  Sterimol/L: 19.0027 
 
 Surface and Volume Properties
  Accessible surface: 632.052  Positive charged surface: 474.504  Negative charged surface: 157.548  Volume: 347.75
  Hydrophobic surface: 531.51  Hydrophilic surface: 100.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.