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


ASINEX-ZINC03640831

 MMsINC code: MMs00289309
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1cc(ccc1OC)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C25H25N3O3/c1-4-31-21-15-18(11-13-20(21)30-3)23(28-22-7-5-6-14-26-22)19-12-10-17-9-8-16(2)27-24(17)25(19)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/t23-/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)=127.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.73821  SlogP: 5.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334686  Sterimol/B1: 2.51883  Sterimol/B2: 5.23052  Sterimol/B3: 8.3025
  Sterimol/B4: 9.71789  Sterimol/L: 14.4599 
 
 Surface and Volume Properties
  Accessible surface: 718.539  Positive charged surface: 488.216  Negative charged surface: 224.915  Volume: 407.25
  Hydrophobic surface: 612.047  Hydrophilic surface: 106.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.