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


ASINEX-ZINC00921316

 MMsINC code: MMs00221260
Type: Neutral
Formula: C26H28N4O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(cc1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H28N4O3/c1-18-7-11-21(12-8-18)30(26(33)23-17-27-15-16-28-23)24(19-9-13-22(31)14-10-19)25(32)29-20-5-3-2-4-6-20/h7-17,20,24,31H,2-6H2,1H3,(H,29,32)/t24-/m1/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)=176.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.535 g/mol  logS: -4.4091  SlogP: 4.42312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150127  Sterimol/B1: 2.75952  Sterimol/B2: 5.15157  Sterimol/B3: 6.38546
  Sterimol/B4: 8.75385  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 703.888  Positive charged surface: 531.589  Negative charged surface: 172.299  Volume: 433.375
  Hydrophobic surface: 583.443  Hydrophilic surface: 120.445
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.