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


ENAMINE-ZINC06085879

MMsINC code: MMs01654889

Type: Ionized
Formula: C25H30NO4+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-28-24-13-8-19(16-25(24)29-2)14-15-26-17-22(27)18-30-23-11-9-21(10-12-23)20-6-4-3-5-7-20/h3-13,16,22,26-27H,14-15,17-18H2,1-2H3/p+1/t22-/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)=112.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.518 g/mol  logS: -5.33178  SlogP: 2.91657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033868  Sterimol/B1: 2.16201  Sterimol/B2: 3.62431  Sterimol/B3: 4.45904
  Sterimol/B4: 7.28438  Sterimol/L: 25.3595 
 
 Surface and Volume Properties
  Accessible surface: 785.43  Positive charged surface: 568.117  Negative charged surface: 212.529  Volume: 421.25
  Hydrophobic surface: 706.833  Hydrophilic surface: 78.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01654888
ENAMINE-ZINC06085879