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


ENAMINE-ZINC04164680

 MMsINC code: MMs01532127
Type: Neutral
Formula: C24H34NO3+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CCCCC1CCO
InChI:   InChI=1/C24H33NO3/c1-19-9-5-6-13-23(19)24(20-10-3-2-4-11-20)28-18-22(27)17-25-15-8-7-12-21(25)14-16-26/h2-6,9-11,13,21-22,24,26-27H,7-8,12,14-18H2,1H3/p+1/t21-,22-,24-/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)=77.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -4.16724  SlogP: 2.37722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890458  Sterimol/B1: 2.30908  Sterimol/B2: 5.62779  Sterimol/B3: 5.80218
  Sterimol/B4: 6.52502  Sterimol/L: 16.858 
 
 Surface and Volume Properties
  Accessible surface: 702.428  Positive charged surface: 502.123  Negative charged surface: 200.305  Volume: 411.625
  Hydrophobic surface: 621.43  Hydrophilic surface: 80.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01532128
ENAMINE-ZINC04164680