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


AURORAFEINCHEMIE-ZINC04047279

 MMsINC code: MMs00464737
Type: Neutral
Formula: C24H31NO3
SMILES:   O(C)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)Cc1ccc(cc1)C
InChI:   InChI=1/C24H31NO3/c1-17-6-8-18(9-7-17)16-25-14-13-24(27)12-4-3-5-20(24)23(25)19-10-11-21(26)22(15-19)28-2/h6-11,15,20,23,26-27H,3-5,12-14,16H2,1-2H3/t20-,23-,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)=116.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.68035  SlogP: 4.93942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133161  Sterimol/B1: 3.74621  Sterimol/B2: 4.00594  Sterimol/B3: 6.24315
  Sterimol/B4: 6.33456  Sterimol/L: 15.5199 
 
 Surface and Volume Properties
  Accessible surface: 629.179  Positive charged surface: 451.852  Negative charged surface: 177.328  Volume: 387.125
  Hydrophobic surface: 533.207  Hydrophilic surface: 95.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00464738
AURORAFEINCHEMIE-ZINC04047279