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


ENAMINE-ZINC07060668

 MMsINC code: MMs01721601
Type: Ionized
Formula: C25H36NO4+
SMILES:   O(C)c1ccc(cc1)C(OCC(O)C[NH2+]C1CCCCC1C)c1ccc(OC)cc1
InChI:   InChI=1/C25H35NO4/c1-18-6-4-5-7-24(18)26-16-21(27)17-30-25(19-8-12-22(28-2)13-9-19)20-10-14-23(29-3)15-11-20/h8-15,18,21,24-27H,4-7,16-17H2,1-3H3/p+1/t18-,21-,24+/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)=89.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.566 g/mol  logS: -4.58266  SlogP: 3.4083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851148  Sterimol/B1: 2.25113  Sterimol/B2: 6.14894  Sterimol/B3: 6.72477
  Sterimol/B4: 8.62319  Sterimol/L: 17.9495 
 
 Surface and Volume Properties
  Accessible surface: 773.673  Positive charged surface: 596.826  Negative charged surface: 176.847  Volume: 437.5
  Hydrophobic surface: 695.187  Hydrophilic surface: 78.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01721600
ENAMINE-ZINC07060668