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


ENAMINE-ZINC03416957

 MMsINC code: MMs01429506
Type: Neutral
Formula: C24H31NO4
SMILES:   O1CCOc2c1cc(cc2)C1N(CCC1)CC(O)COc1ccccc1C(C)C
InChI:   InChI=1/C24H31NO4/c1-17(2)20-6-3-4-8-22(20)29-16-19(26)15-25-11-5-7-21(25)18-9-10-23-24(14-18)28-13-12-27-23/h3-4,6,8-10,14,17,19,21,26H,5,7,11-13,15-16H2,1-2H3/t19-,21-/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)=114.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -4.8914  SlogP: 4.2535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923024  Sterimol/B1: 3.81702  Sterimol/B2: 5.28425  Sterimol/B3: 5.57371
  Sterimol/B4: 6.53134  Sterimol/L: 18.4759 
 
 Surface and Volume Properties
  Accessible surface: 720.276  Positive charged surface: 529.576  Negative charged surface: 190.7  Volume: 403.125
  Hydrophobic surface: 623.995  Hydrophilic surface: 96.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01429507
ENAMINE-ZINC03416957