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


ASINEX-ZINC04190697

 MMsINC code: MMs00316803
Type: Neutral
Formula: C18H27N5O
SMILES:   Oc1ccc(cc1)C(N(CC)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H27N5O/c1-3-22(4-2)17(14-10-12-16(24)13-11-14)18-19-20-21-23(18)15-8-6-5-7-9-15/h10-13,15,17,24H,3-9H2,1-2H3/t17-/m1/s1

Download   format file 
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)=93.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -2.46425  SlogP: 3.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170903  Sterimol/B1: 2.48943  Sterimol/B2: 4.19826  Sterimol/B3: 4.51388
  Sterimol/B4: 8.74268  Sterimol/L: 13.5149 
 
 Surface and Volume Properties
  Accessible surface: 555.127  Positive charged surface: 381.815  Negative charged surface: 143.669  Volume: 330
  Hydrophobic surface: 453.894  Hydrophilic surface: 101.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00316804
ASINEX-ZINC04190697