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


ASINEX-ZINC04910900

 MMsINC code: MMs00403668
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)C(C)(C)C)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C26H33N3O2/c1-18-11-12-19(2)23(15-18)31-14-8-13-28-22-10-7-6-9-21(22)27-25(28)20-16-24(30)29(17-20)26(3,4)5/h6-7,9-12,15,20H,8,13-14,16-17H2,1-5H3/t20-/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)=87.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.19985  SlogP: 5.50304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114477  Sterimol/B1: 2.20393  Sterimol/B2: 3.30658  Sterimol/B3: 7.56423
  Sterimol/B4: 10.6689  Sterimol/L: 17.991 
 
 Surface and Volume Properties
  Accessible surface: 763.994  Positive charged surface: 499.288  Negative charged surface: 264.706  Volume: 436.125
  Hydrophobic surface: 669.971  Hydrophilic surface: 94.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.