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


NCID-ZINC01669259

 MMsINC code: MMs02305384
Type: Neutral
Formula: C24H31NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C(C)(C)C(N(C)C)C1(C)C
InChI:   InChI=1/C24H31NO3/c1-22(2)19(25(5)6)23(3,4)20(22)28-21(26)24(27,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,19-20,27H,1-6H3/t19-,20+

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)=164.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.58932  SlogP: 4.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153458  Sterimol/B1: 2.38132  Sterimol/B2: 4.0871  Sterimol/B3: 6.13086
  Sterimol/B4: 7.3687  Sterimol/L: 15.6599 
 
 Surface and Volume Properties
  Accessible surface: 635.974  Positive charged surface: 406.207  Negative charged surface: 218.38  Volume: 396.375
  Hydrophobic surface: 538.935  Hydrophilic surface: 97.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02305385
NCID-ZINC01669259