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


ASINEX-ZINC04537145

 MMsINC code: MMs00349872
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,19-20H,4,12-14H2,1-3H3/t19-,20+/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)=107.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.98005  SlogP: 2.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614736  Sterimol/B1: 3.24906  Sterimol/B2: 4.64377  Sterimol/B3: 4.92055
  Sterimol/B4: 5.52534  Sterimol/L: 21.4413 
 
 Surface and Volume Properties
  Accessible surface: 700.368  Positive charged surface: 492.084  Negative charged surface: 208.284  Volume: 399.625
  Hydrophobic surface: 551.009  Hydrophilic surface: 149.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00349870
ASINEX-ZINC04537145