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


AURORAFEINCHEMIE-ZINC04081931

 MMsINC code: MMs00467117
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NC2CCCC2)C)C1=
O)C
InChI:   InChI=1/C23H28N4O4/c1-13(20(28)24-14-6-4-5-7-14)27-21(29)23(2)19-16(10-11-26(23)22(27)30)17-12-15(31-3)8-9-18(17)25-19/h8-9,12-14,25H,4-7,10-11H2,1-3H3,(H,24,28)/t13-,23-/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)=73.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -4.15638  SlogP: 2.97077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687888  Sterimol/B1: 1.969  Sterimol/B2: 3.79649  Sterimol/B3: 5.49091
  Sterimol/B4: 6.94255  Sterimol/L: 21.5289 
 
 Surface and Volume Properties
  Accessible surface: 696.626  Positive charged surface: 492.252  Negative charged surface: 198.968  Volume: 402.5
  Hydrophobic surface: 567.574  Hydrophilic surface: 129.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.