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


AURORAFEINCHEMIE-ZINC04028685

 MMsINC code: MMs00463035
Type: Neutral
Formula: C24H35N2O4+
SMILES:   O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC1C2[N+](CCC1)(CCCC2)C
InChI:   InChI=1/C24H35N2O4/c1-26-15-6-5-13-22(26)20(11-8-16-26)18-29-23(27)21-12-7-14-25(21)24(28)30-17-19-9-3-2-4-10-19/h2-4,9-10,20-22H,5-8,11-18H2,1H3/q+1/t20-,21+,22+,26+/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)=101.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.554 g/mol  logS: -3.61276  SlogP: 4.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566164  Sterimol/B1: 2.44581  Sterimol/B2: 4.45002  Sterimol/B3: 5.22957
  Sterimol/B4: 6.98693  Sterimol/L: 19.5864 
 
 Surface and Volume Properties
  Accessible surface: 727.278  Positive charged surface: 551.063  Negative charged surface: 176.215  Volume: 414.375
  Hydrophobic surface: 651.289  Hydrophilic surface: 75.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.