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


ENAMINE-ZINC02617514

 MMsINC code: MMs01253318
Type: Neutral
Formula: C28H30N3O3+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCN(CC1)c1ccccc1)C(O)C(=O)c1c2c([nH]c1
)cccc2
InChI:   InChI=1/C28H29N3O3/c1-34-22-13-11-20(12-14-22)26(31-17-15-30(16-18-31)21-7-3-2-4-8-21)28(33)27(32)24-19-29-25-10-6-5-9-23(24)25/h2-14,19,26,28-29,33H,15-18H2,1H3/p+1/t26-,28+/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)=143.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.566 g/mol  logS: -5.33952  SlogP: 2.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140489  Sterimol/B1: 2.39752  Sterimol/B2: 3.84414  Sterimol/B3: 5.23459
  Sterimol/B4: 14.721  Sterimol/L: 16.9671 
 
 Surface and Volume Properties
  Accessible surface: 749.594  Positive charged surface: 502.785  Negative charged surface: 242.157  Volume: 459.375
  Hydrophobic surface: 634.739  Hydrophilic surface: 114.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01253319
ENAMINE-ZINC02617514