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


ASINEX-ZINC04537139

 MMsINC code: MMs00349862
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=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/h5-11,15,20,27H,4,12-14H2,1-3H3/b21-19-/t20-/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)=103.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.08171  SlogP: 2.9492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199226  Sterimol/B1: 2.87898  Sterimol/B2: 4.38748  Sterimol/B3: 5.44829
  Sterimol/B4: 9.07417  Sterimol/L: 14.5694 
 
 Surface and Volume Properties
  Accessible surface: 682.708  Positive charged surface: 502.985  Negative charged surface: 179.723  Volume: 401.875
  Hydrophobic surface: 524.36  Hydrophilic surface: 158.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00349860
ASINEX-ZINC04537139