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


ASINEX-ZINC00921362

 MMsINC code: MMs00221295
Type: Neutral
Formula: C27H30N4O3
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C27H30N4O3/c1-2-34-23-15-13-20(14-16-23)25(26(32)30-21-9-5-3-6-10-21)31(22-11-7-4-8-12-22)27(33)24-19-28-17-18-29-24/h4,7-8,11-19,21,25H,2-3,5-6,9-10H2,1H3,(H,30,32)/t25-/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)=239.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.562 g/mol  logS: -4.67472  SlogP: 4.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269125  Sterimol/B1: 2.80527  Sterimol/B2: 4.54723  Sterimol/B3: 7.55834
  Sterimol/B4: 9.95396  Sterimol/L: 17.2448 
 
 Surface and Volume Properties
  Accessible surface: 740.611  Positive charged surface: 526.587  Negative charged surface: 214.024  Volume: 443.625
  Hydrophobic surface: 652.414  Hydrophilic surface: 88.197
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.