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


AURORAFEINCHEMIE-ZINC04084039

 MMsINC code: MMs00467654
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(CCO)C2=O)C
InChI:   InChI=1/C24H25N3O4/c1-24-22-21(16-8-3-5-9-18(16)25-22)17(15-7-4-6-10-19(15)31-2)13-27(24)20(29)14-26(11-12-28)23(24)30/h3-10,17,25,28H,11-14H2,1-2H3/t17-,24-/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)=171.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.08464  SlogP: 2.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17906  Sterimol/B1: 2.24297  Sterimol/B2: 5.67711  Sterimol/B3: 6.27603
  Sterimol/B4: 6.46403  Sterimol/L: 15.329 
 
 Surface and Volume Properties
  Accessible surface: 634.304  Positive charged surface: 437.245  Negative charged surface: 193.375  Volume: 389.75
  Hydrophobic surface: 517.794  Hydrophilic surface: 116.51
 
 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.